smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCc1ccc(C#Cc2nc(NC)c3ncn([C@H]4[C@H](O)[C@H](O)[C@]5(C(=O)NC)C[C@H]45)c3n2)o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c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)/C=C/C(=O)OC)CC[C@@]3(O)[C@H]1C5 102228533 XLYMJHMHPGOKHV-PMNDZCBZSA-N 440.496 0.946 30 1 ICEF CC(=O)O[C@H]1[C@@H](O)[C@]23COC(=O)C2=CC[C@@H]2[C@H]3[C@@](C)(CC(=O)[C@]23C(=O)O[C@@H]2O[C@@H]23)[C@H]1C 2356497738 XQKHILOUKZHAPW-DXIQRICYSA-N 432.425 0.282 30 1 ICEF 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30 1 ICEF C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)[C@H](C(=O)NCCOC)c1ccncc1 6548535 WMXBMCGEMUHLAQ-FQEVSTJZSA-N 446.529 0.878 30 3 ICEF C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NC[C@@]1(C)NC(=O)NC1=O 71788679 HWENOBOYXWATRN-YOQPTCTGSA-N 448.479 0.280 30 1 ICEF C=C[C@](C)(CCC(=O)[C@H](C)C=C(C)C=C(C)C(=O)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356826193 HVYMZYOGXOCANP-RGWAXLAUSA-N 442.505 0.710 30 1 ICEF CS[C@]12CC3=CC=C[C@H](O)[C@@H]3N1C(=O)[C@]1(SC)C[C@@H]3C(=O)C=C[C@H](O)[C@@H]3N1C2=O 2356844360 NUAHASFAPHZEMJ-MTMPHRQKSA-N 434.539 0.294 30 1 ICEF CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)/C(=C/C(=O)OC)S[C@@H]12)c1ccco1 28233560 XBYGLAILCRHDJI-DMPQJFTMSA-N 435.414 0.446 30 1 ICEF CC#CCOc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)C[C@@H]2C(=O)NO)cc1 28526223 YCIYENASUWAOBH-HXUWFJFHSA-N 444.513 0.864 30 1 ICEF N#Cc1c(-c2cccc(Br)c2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12 73158573 LARHSNLRQWKDDE-PDOBJIDASA-N 446.261 0.926 30 1 ICEF 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28226417 DYKLASPWVUKEIT-QYZOEREBSA-N 434.537 0.706 30 1 ICEF CN(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)Cc4cccnc4)CC(=O)N3[C@H]2CO)cc1 95664564 BUGGIOUNYRRLMX-SLSDLSHTSA-N 432.524 0.735 30 1 ICEF CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(=O)(=O)Nc2ccccc2)O1 43664071 CFUVPDYBSZVVJV-CXTNEJHOSA-N 437.448 0.267 30 1 ICEF C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)C[C@H](O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O 238735725 FTKRGTFJMHVBEO-YHUMZAMLSA-N 446.493 0.271 30 1 ICEF COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@H]1[C@H]2C[C@@H]35 254113705 HTUFSRWDMKKSCW-VMIIOWCDSA-N 441.440 0.964 30 1 ICEF CS(=O)(=O)Nc1ccc(C(=O)NCCNC[C@@H](O)COc2ccccc2C#N)cc1 26733440 QYRRRQWGGISMAD-GOSISDBHSA-N 432.502 0.689 30 1 ICEF C=C1C(=O)O[C@@H]2C[C@@H](CO)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H]12 238781012 QPBUKUPRAWUHCJ-NWYNSBMJSA-N 438.473 0.862 30 1 ICEF C[C@@H]1O[C@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@@H](O)[C@@]1(O)[C@H](C)O2 2356712868 QJOFRWDMXPKWGM-JZKHEILXSA-N 430.409 0.828 30 1 ICEF CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2[C@H](OC(C)=O)[C@](C)(O)[C@@H]3[C@@H]2OC(=O)[C@@H](C)[C@@H]12 2356331549 KGJXPQCLJJWERC-NLGROZSTSA-N 438.473 0.647 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@H](C(=O)Nc2ccc(Cl)cc2)C1 58583163 MVEYUWCKAGQITF-CABCVRRESA-N 439.904 0.782 30 1 ICEF CNC(=O)[C@@H]1CCCNCCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1 29249458 UEXHODHUQXSZDN-AABGKKOBSA-N 448.564 0.911 30 1 ICEF CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(C1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O 1772614343 SXAJHWSWVRDBLW-KHUOVRAFSA-N 429.469 0.666 30 1 ICEF CC(=O)O[C@@H]1[C@H](O)CC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@H](C)C(=O)C[C@@H](O)[C@@]12C 2356492736 BOHWVMVEKIPKCE-BZGNHRHVSA-N 438.473 0.035 30 1 ICEF CCCC[C@H](NC(C)=O)C(=O)N[C@H](CCCC)C(=O)N[C@@H](C=O)CCCNC(=N)N 2356529503 IYHLXDNAMYSWRL-IXDOHACOSA-N 426.562 0.303 30 1 ICEF CCC=C[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1F)[C@H]2O 2356814880 CMCMOKIZWKBEAS-DMSUYQCJSA-N 449.431 0.142 30 1 ICEF COC(=O)[C@H](CCSC)NC(=O)c1cccc(CNC(=O)[C@H](CS)NC(C)=O)c1 26576223 YPCPHMVBDOKJRN-HOTGVXAUSA-N 441.575 0.762 30 1 ICEF C[C@@H]1OC(=O)c2c(O)cc(OC[C@@H](O)CO)cc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c1ccc(-c2c(C#N)c(O)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(=S)c2C#N)cc1 254130737 GFJRFAJLSBWSEG-PJHRJCEYSA-N 445.453 0.315 30 1 ICEF COCCCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(N)=O 61887949 WPXGPXDDUVBRQM-DWFDGKQZSA-N 439.440 0.545 30 3 ICEF C=C(C(=O)O[C@@H]1CC(C)=CC[C@H](O)C(COC(C)=O)=C[C@@H]2OC(=O)C(=C)[C@@H]21)[C@@H](O)CO 2356608490 QRNAVEXUOBHGDT-UHZRXMQZSA-N 436.457 0.496 30 1 ICEF COc1cc2c3c(c1)O[C@H]([C@@H](O[C@H](C=O)CO)n1cnc4c(N)ncnc41)[C@@H](C2)C3=O 587431579 KMHVWPBKZPGVKZ-LGZOCEMVSA-N 425.401 0.308 30 1 ICEF C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@@H](O)[C@H]3[C@@]3(CO3)[C@@H](O)[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12 2356746464 YDODVGFPHXFBCY-YAGWTEKFSA-N 434.441 0.202 30 1 ICEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@H](OC(C)=O)C(C)=C1[C@@H]2[C@]2(C)O[C@@H]2[C@@H]1O 238770547 BVJAAFMKQFCEEI-SXUKDHNMSA-N 434.441 0.583 30 1 ICEF COc1ccc(Cc2nc3nc(C#N)c(C#N)nc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956910 KFEFONAZYJGOMW-UHFFFAOYSA-N 439.457 0.717 30 1 ICEF O=C1C=CC(=O)c2c(O)c(N3CCN(CCOCCO)CC3)c(Br)c(O)c21 100574321 UTDUJYJBLKPFGF-UHFFFAOYSA-N 441.278 0.926 30 3 ICEF CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO 62240153 ANHWBEMAUJKCQI-DDORFSPESA-N 449.569 0.171 30 1 ICEF in-vitro COc1ccc(NC(=O)[C@@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 169727360 ZHQSKAFGYMGVFQ-ZBFHGGJFSA-N 435.485 0.137 30 1 ICEF CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(OC)cc4)nc31)[C@H](O)[C@@H]2O 299869374 UOMKDVVJDSYBCQ-BHLMYSNQSA-N 448.483 0.305 30 1 ICEF N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)NCCc2cccs2)CC1 49033381 NWLDGTLUABKWJV-MRXNPFEDSA-N 436.607 0.472 30 1 ICEF O=C(NO)[C@H](CO)O[C@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1 103233429 PLLPDUZTERUWMZ-PKTZIBPZSA-N 440.496 0.835 30 1 ICEF CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@@H](O)[C@H](O)[C@H](O)CO)N1[C@@H]2c1ccc(Cl)cc1 45299942 IUVQYDGKKPIYST-DDBAPUKQSA-N 448.907 0.688 30 1 ICEF CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95700421 IWSDCRFPQVKWDW-AXHMDWHKSA-N 438.546 0.666 30 1 ICEF C=C1[C@@]2(CO2)[C@@H](OC(C)=O)C[C@H]2C(=O)[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@@](C)(O)C[C@]12O 238741979 FLKWQALNPWZBQI-GDDIOVTOSA-N 432.425 0.986 30 1 ICEF COC1=C(Cc2ccccc2)C(=O)C2=C(C1=O)[C@H](COC(=N)O)[C@@]1(O)[C@@H]3[C@H](CN21)[N@]3C 1857536094 ZTPCJZILHJRWCP-DQYQWZKASA-N 425.441 0.361 30 1 ICEF CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@](C)(C=O)CCCNC(=N)N 3823930 CVOKUEIRLXMZAG-SPEDKVCISA-N 430.553 0.145 30 1 ICEF CC[C@@H]1C[C@@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O 40380689 YTHWUFHBFGDLOL-DLEMNGBYSA-N 445.468 0.083 30 1 ICEF O=C1CN(CCN2CCOCC2)C(=O)[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1 40956632 HEVVUWRHKWAMQG-OAQYLSRUSA-N 427.482 0.096 30 1 ICEF CCNC(=O)[C@H]1C[C@@H](n2cnc3c(N)nc(C#Cc4nccs4)nc32)[C@H](OC)[C@@H]1OC 26166031 QZTFHWRRWQNPAM-SONRMIBWSA-N 441.517 0.992 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 58533141 BUTUCRPJIYGXMX-RQPRICHHSA-N 426.429 0.869 30 1 ICEF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](NN2C(=O)c3ccccc3C2=O)[C@H]1C=O 299848159 GXWYGSHMALEUBV-IPMKNSEASA-N 435.436 0.740 30 1 ICEF CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(OC)ccc2C(=O)O)c1=O 1857608845 RGNLAHNPWJNRRK-MRXNPFEDSA-N 426.473 0.716 30 1 ICEF N#Cc1cc(Br)c2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2c1 587220674 SDADAYPFANDQFH-VHSXEESVSA-N 438.238 0.501 30 1 ICEF C#CCn1c(=O)n(Cc2cc(C)no2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 1857657042 ZPIJSBOPEGBKLB-UHFFFAOYSA-N 428.470 0.972 30 1 ICEF C=CCOC(=O)N1[C@H]2C#C/C=C\C#C[C@]3(O)C(=O)C[C@H](C)[C@]24O[C@]43C2=CC(=O)C=C[C@]21OC 102949593 ZDRFLSYEIRVDEX-WXIOOHCZSA-N 447.443 0.826 30 1 ICEF CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1 149210374 DJPKYTGQWOHRFY-UHFFFAOYSA-N 429.550 0.087 30 1 ICEF C[C@H](O)CC[C@H](O)[C@]1(O)CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 255208968 FDZMMHBSHLOAOA-YFPTUYRVSA-N 438.561 0.828 30 1 ICEF CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N 28246872 QBPBMRWURGJSSO-UAFMIMERSA-N 444.580 0.229 30 1 ICEF CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCO/N=C\c3ccccc3)[C@@H]2SC1 29207718 AKHCXERQRUXCRE-GYIAJBABSA-N 447.469 0.729 30 1 ICEF C=C[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@@H]3CC[C@]12C 299848462 QRMSSNGYWMVNBN-PSWPPRAQSA-N 446.562 0.903 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)C[C@]1(C)[C@H](O)C[C@H](OC(C)=O)[C@@](C)(O)[C@@H]21 2356287180 DOIJNDZIPAKYBW-DQNZBBIWSA-N 438.473 0.647 30 1 ICEF C=C1[C@H]2C[C@H](OC(C)=O)[C@@H]3[C@@]45CCCC(C)(C)[C@@H]4[C@H](O)[C@@](O)(O[C@@H]5OC)[C@]3([C@H]2O)[C@@H]1O 2356418889 ZXTOBFVGAFEONZ-SZGVEYSPSA-N 438.517 0.711 30 1 ICEF NC(=O)c1ncn([C@@H]2O[C@H](CNCc3ccccc3C#Cc3ccccc3)[C@@H](O)[C@H]2O)n1 61935903 SUFNIWHANXVGBF-GLHSZLCASA-N 433.468 0.186 30 3 ICEF COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@H]1[C@H]2C[C@H]35 195422436 HTUFSRWDMKKSCW-RTUBRUAISA-N 441.440 0.964 30 1 ICEF CN1CCN(S(=O)(=O)c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1 13676324 VABVKAUGZQTKFS-UHFFFAOYSA-N 447.561 0.695 30 1 ICEF O=C(NO)[C@H]1C[C@H](CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 40952759 JUKNHBAVDHQUJP-LMNJBCLMSA-N 443.548 0.447 30 1 ICEF COC1=C(Br)C(=O)C2=C(C1=O)[C@@H](COC(=N)O)[C@@]1(OC)[C@@H]3[C@H](CN21)[N@@]3C 1857569153 FASMXGLDNIJQLF-AYFGANQYSA-N 428.239 0.125 30 1 ICEF COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)O2 95734006 ZLBUSWVWPMDVDO-RVKKMQEKSA-N 439.534 0.191 30 1 ICEF CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OC[C@@](C)(O)c2sc(C(N)=O)nc2-3)C1=O 215776574 IEYNPJLLDVCWGR-UXHICEINSA-N 431.445 0.593 30 1 ICEF C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O 27216391 KBEZFKLSXCLVNT-JZLHEVAFSA-N 443.503 0.537 30 1 ICEF C=C(C(=O)O)[C@H]1[C@@H](OC(=O)/C(=C/CO)CO)C[C@](C)(O)[C@H]2C[C@H](OC(C)=O)C(C)=C[C@@H]12 35454635 SZEJLTUYAYNYRI-SRTTYRALSA-N 438.473 0.735 30 1 ICEF C=CCOCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(CCOCC=C)C(=O)[C@@H]3[C@H]12 195458993 LYPUKYVKCBVAFZ-LBZRFUSLSA-N 440.496 0.656 30 1 ICEF C#CCNCC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1c1cccc(O)c1 14948035 BISUIZWGJFAJFB-UHFFFAOYSA-N 425.513 0.874 30 1 ICEF CN(/N=C\c1ccc2c(c1)OCO2)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 13151576 HCPGMEYSYAMBNF-BKUYFWCQSA-N 427.465 0.744 30 1 ICEF O=C[C@H](CC(=O)O)NC(=O)CCCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1 13553864 PLGQJIHCXVKCOL-NSHDSACASA-N 430.435 0.088 30 1 ICEF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC4=CCCCC4)nc32)[C@H](O)[C@@H]1O 34800727 HSLUHVXTOKBOAQ-RQXXJAGISA-N 440.504 0.865 30 1 ICEF C[C@@H]1OC(=O)c2c(O)cc(NC[C@@H](O)CO)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C 1857743617 PDMAFXNVMCEWOP-ZRXLEYOVSA-N 435.473 0.603 30 1 ICEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 238753391 NGTKNGCMLMBFOQ-AUXLPMKMSA-N 436.457 0.736 30 1 ICEF C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H](CCO)C[C@@H](CC)CO)cc1 2356474036 ZZQWGYFIVPCKEK-YGEYMTEGSA-N 440.533 0.778 30 1 ICEF C=C1C(=O)O[C@@H]2[C@H]3[C@@H](C=O)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12 13337795 MBXJTNWCNHRTMO-AVNDKTAWSA-N 436.457 0.474 30 1 ICEF COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95715510 ZETNCTBQDFCLHB-WFXMFSGNSA-N 433.505 0.139 30 1 ICEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(=C)[C@]1(O)CC=C(C)[C@]21O 238746326 YYMSWPDGKXSDDU-WMGXKQFLSA-N 434.441 0.487 30 1 ICEF CCCOc1ccc(S(=O)(=O)N2C[C@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1 28975044 NGILBKZKRQUURV-IUODEOHRSA-N 440.478 0.006 30 1 ICEF COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccccc2/C(N)=N\O)cc1 60049701 KXAXKPJNJJMWPL-UHFFFAOYSA-N 436.490 0.919 30 1 ICEF C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@H](O)[C@H](O)[C@H]1O 238740959 SMAKMLPEIWBYJR-QRXUOVCISA-N 432.381 0.626 30 1 ICEF CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccc(OC)c4)nc31)[C@H](O)[C@@H]2O 299871786 ZGJBHIHUGXICED-BHLMYSNQSA-N 448.483 0.305 30 1 ICEF C=C(C(=O)O[C@H]1CC(=C)[C@H](O)CCC(COC(C)=O)=C[C@@H]2OC(=O)C(=C)[C@H]21)[C@H](O)CO 2356571655 XTKAUQABQDSSRP-SLHNCBLASA-N 436.457 0.496 30 1 ICEF C[C@@H]1O[C@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@@H]2O[C@H](C)[C@]23[C@H](O)[C@]13O 2356807173 WFEMINVNQXSKDN-ZEHDGIGYSA-N 444.392 0.143 30 1 ICEF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@H]3CO3)O[C@]12C 253951550 WATWLDKGADRFCJ-CZFDLUGISA-N 426.506 0.733 30 1 ICEF COc1ccc2cc(N(C)C(=O)C3=NO[C@H]4[C@@H]5O[C@@H]5C=C[C@@]4(O)C3)c(=O)oc2c1OC 1772632222 VWXJZZUFKKVJIE-WMIGDMCZSA-N 428.397 0.986 30 1 ICEF C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)NC2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 13656343 DDEFUPKNVBHSSE-SRMJIJMDSA-N 425.441 0.846 30 3 ICEF O=C(C(O)=Cc1cccc(O)c1)c1ccc(O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356694840 KVWSGVFEKANSIE-VLQCVTHLSA-N 434.397 0.058 30 1 ICEF CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(Nc3ccc(F)cc3)=C(C)C1=O)[C@@H]2COC(N)=O 169322925 WYKIBPXVIFHISJ-NBEPNCHPSA-N 428.420 0.641 30 1 ICEF CCc1ccc(C#Cc2nc(NC)c3ncn([C@H]4[C@H](O)[C@H](O)[C@]5(C(=O)NC)C[C@H]45)c3n2)cc1 84652789 ZRHOKPRTIMSQEX-RCGKAVQVSA-N 446.511 0.859 30 1 ICEF CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccccc4F)nc31)[C@H](O)[C@@H]2O 84712646 JOWSHIFCXVXICA-YWNJHDJRSA-N 436.447 0.436 30 1 ICEF C[C@@H]1O[C@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O)[C@@]1(O)[C@H](C)O2 2356712871 QJOFRWDMXPKWGM-YQJHJREQSA-N 430.409 0.828 30 1 ICEF CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ccccc3n1)c(=O)n2C 473248243 MPCZXSZLJFPPNK-UHFFFAOYSA-N 443.511 0.926 30 1 ICEF C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](O)[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12)C(=O)[C@@H]1O[C@@]31C 2356706053 QCLOIXSOULWMON-VUWQCOGUSA-N 432.425 0.553 30 1 ICEF C[C@@H]1CO[C@](O)(OC2=C(c3ccc(O)c(O)c3)Cc3cc(O)cc(O)c3C2=O)[C@H](O)[C@H]1O 95486353 WJSBXQGFCFEBLF-UJAOVECFSA-N 446.408 0.710 30 1 ICEF biogenic,in-vitro C[C@@H]1O[C@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@@H]2O[C@H](C)[C@]23[C@@H](O)[C@]13O 2356807170 WFEMINVNQXSKDN-AEQGFRDHSA-N 444.392 0.143 30 1 ICEF CCc1ccc(C2=C(CO)C(=O)[C@]3(O2)C(=O)N[C@](OC)(C(=O)c2ccccc2)[C@H]3O)o1 2356856670 SCOKKIFHVKIXRY-NNWRFLSQSA-N 427.409 0.600 30 1 ICEF COc1ccc(NC2=C(C)C(=O)C3=C(C2=O)[C@H](COC(N)=O)[C@@]2(OC)[C@@H]4N[C@@H]4CN32)cc1 100971212 XGDILERXDGUQSP-GTUCUNSHSA-N 440.456 0.511 30 1 ICEF O=C(Nc1cccc(C2CCNCC2)n1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O 207083515 WCSYRWPPAOTERS-JSGCOSHPSA-N 425.467 0.490 30 1 ICEF CC(=O)C1=C(O)[C@]2(O)[C@H](C[C@@H]3[C@@H](C(=O)c4c(O)cccc4[C@@]3(C)O)[C@H]2O)[C@H](N(C)C)C1=O 253733815 ZOFNMURYQZLKHZ-YXJXPMFBSA-N 445.468 0.054 30 1 ICEF COc1ccc(-c2c(C#N)c(N)n([C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1 17260855 POBZZJDAVXKLIA-YKPDLDGBSA-N 444.469 0.191 30 1 ICEF COC(=O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1)C(C)C 33894250 IMIDYOIXFVGFJC-JKSUJKDBSA-N 441.554 0.009 30 1 ICEF biogenic CCCCOc1ccc(S(=O)(=O)N2C=C(NN3CCOCC3)C[C@@H]2C(=O)NO)cc1 169716251 JYUUAPXGAQJXBY-GOSISDBHSA-N 440.522 0.812 30 1 ICEF CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@](O)(CF)CO3)C1=O 219523195 PDRKYTNEGYCPFF-PMACEKPBSA-N 431.445 0.403 30 1 ICEF O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@H]1[C@H]2C[C@@H]35 254036070 XUFZCDNDAPCEKP-KOVIBMNRSA-N 427.413 0.875 30 1 ICEF O=C(Nc1cccc(C2CCNCC2)n1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O 96168632 WCSYRWPPAOTERS-OCCSQVGLSA-N 425.467 0.490 30 1 ICEF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4nc(C#N)c(C#N)[nH]c-4n3)cc2)CC1 586956519 CBIHRFIFQWMYFP-UHFFFAOYSA-N 436.457 0.568 30 1 ICEF COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1 3821514 GETQXLAMYOMSJS-GOSISDBHSA-N 433.486 0.992 30 1 ICEF NC(N)=Nc1ccc(F)c(N2C[C@@H](C(=O)N[C@H](CC(=O)O)c3cccnc3)CC2=O)c1 139792203 JFZKVQANYRYBMC-SWLSCSKDSA-N 428.424 0.811 30 1 ICEF CN1CCN(c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)CC1 1857566332 SCKLSRBDYYEVDX-UHFFFAOYSA-N 446.556 0.871 30 1 ICEF COC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C 13442613 HRRBAXFCVQLUAU-ULQDDVLXSA-N 439.534 0.210 30 1 ICEF O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CC[C@H]2CC[C@H](NC(=O)OCc3ccccc3)C(=O)N12 253637662 XIRMOFASBSHNNU-YVSFHVDLSA-N 431.445 0.593 30 1 ICEF COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@@H]1[C@H]2C[C@@H]35 261169701 SQRIXNSYQKKNBG-VBFQGLMPSA-N 441.440 0.123 30 3 ICEF Cc1ccc(NC(=O)[C@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)c(C)c1 58602817 RIDKUVGSGZYIDG-NVXWUHKLSA-N 433.513 0.745 30 1 ICEF CC[C@H](C)C(=O)O[C@@H]1C[C@]2(CO)O[C@@H]2C=C[C@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C21 2356382874 QSIRXVCYRWDSQH-GBLBSANHSA-N 436.457 0.977 30 1 ICEF N#Cc1c(C(=O)NCCN(CCO)C[C@@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12 29563118 ROOWAJNIDKVBME-OAHLLOKOSA-N 441.448 0.001 30 1 ICEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)S(C)(=O)=O 95701709 JELJHMZLDQOPAS-DOXZYTNZSA-N 435.546 0.955 30 1 ICEF C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\COC(C)=O)C[C@]1(CO1)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@H]21 5217149 CENDVHAKXFHGQA-DKBWDRISSA-N 434.441 0.443 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4cccs4)C3=O)N1C[C@@H]1N[C@@H]12 43422759 DKOJDUZFYXNOAA-PTTPRXRQSA-N 431.470 0.668 30 1 ICEF C#CCNC(=O)C[C@@H]1O[C@H](CNCc2ccc(S(C)(=O)=O)cc2)[C@H]2OC(C)(C)O[C@@H]12 67879709 NPWBZZZCXQZOEO-KVPLUYHFSA-N 436.530 0.607 30 1 ICEF biogenic CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95700428 IWSDCRFPQVKWDW-ZKNHNOBHSA-N 438.546 0.666 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccccc4)C3=O)N1C[C@H]1N[C@H]12 101206682 JLAMMTGWYBGRRI-CAPVFGHTSA-N 438.484 0.222 30 1 ICEF COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O)cc3O2)cc1 2356708099 DMPZEZRVMODILP-WPMOZGMCSA-N 448.424 0.129 30 1 ICEF C=C[C@](C)(O)CC/C=C(\C)C(=O)OC[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 238759272 ROOOAGWFZPFECL-PPCQOTCJSA-N 438.473 0.785 30 1 ICEF C[C@@]12CCC(=O)C3=C1[C@](O)(O[C@H]3O)C(=O)c1cc3c(O)ccc(OS(=O)(=O)O)c3cc12 238735380 QTDYRFPLHKXDHZ-AABGKKOBSA-N 448.405 0.878 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@H]12 2356660023 BTJHWHPMYLVAAD-NOJPGIMISA-N 436.457 0.925 30 1 ICEF CCCC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)CN4CCOCC4)CC(=O)N3[C@H]2CO)cc1 95795362 MEZRSQVRRGLIAD-ZFGGDYGUSA-N 425.529 0.668 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=C(C)OC(C)=O)C[C@](C)(O)[C@]13O[C@@H]1[C@@H]1O[C@]1(C)[C@H]23 2356466551 KAIVAJUJGSKWQV-GKDWXKRRSA-N 434.441 0.933 30 1 ICEF C=C(C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C=O)CC[C@H](O)[C@]12C)[C@@H](O)COC(C)=O 2356779160 MWLUHYYEZNNPQE-RCMGEVRRSA-N 436.457 0.472 30 1 ICEF C[C@@H]1OC(=O)c2c(O)cc(OC[C@H](O)CO)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C 49072502 ONVZKBCMEQYVSA-YCXFBMDYSA-N 436.457 0.570 30 1 ICEF C/C1=C\[C@H](C)[C@@H](O)[C@H](O)C(=O)[C@]2(C)CNC3=C(O2)C(=O)c2c(cc(C)c(O)c2C1=O)C3=O 238777380 AEOHQCNSULXJCM-HIVTZWSASA-N 441.436 0.739 30 1 ICEF CCN[C@@H]1[C@H]2C[C@@H]3[C@@H]4O[C@@H]4C[C@H](OC(C)=O)[C@]31[C@@H]1C[C@@H]3[C@H](OC)[C@]1(O)[C@@]2(O)C[C@H]3OC 2356688463 AYAQENIAQZYPNY-OLTLVPEKSA-N 437.533 0.235 30 1 ICEF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1)[C@@](C)(O)C(=O)NO 27892400 NKAFEKVEMSYZIX-SFYKDHMMSA-N 443.500 0.584 30 1 ICEF COc1ccc(/C=C/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1 12405889 LFTJUJJMWADOMP-FVJLCAMHSA-N 441.448 0.140 30 1 ICEF C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H]3O[C@@H]3[C@@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 13455486 XUMWIQSSHLAZBI-KTRLWRTJSA-N 434.441 0.753 30 1 ICEF C=CCN1C(=O)[C@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 169299897 ALTUWMIHRGZALH-BZVMJTILSA-N 425.485 0.784 30 1 ICEF C[C@H](O)CC[C@H](O)[C@]1(O)CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356446786 FDZMMHBSHLOAOA-ZMOOCSLVSA-N 438.561 0.828 30 1 ICEF CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1F)[C@@H]2O 40899435 CMCMOKIZWKBEAS-XMCCHWNWSA-N 449.431 0.142 30 1 ICEF C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 95727293 IETMJYNZSFQWMW-CLWJZODNSA-N 446.548 0.054 30 1 ICEF COc1ccc(-c2c(C#N)c(O)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1 5540824 GFJRFAJLSBWSEG-NTFBLANLSA-N 445.453 0.315 30 1 ICEF CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCOCC3)C[C@@H]2C(=O)NO)cc1 27625212 KUDBVBLUURDAMX-CTBJKRMSSA-N 440.522 0.822 30 1 ICEF C=C(C(=O)OC)[C@H]1[C@H](O)[C@H]2C(=O)CC[C@@H](O)[C@@]2(C)C[C@H]1OC(=O)C(C)=CCOC(C)=O 2356317858 WTHXAFPDZHTOOX-LYEKVEMZSA-N 438.473 0.864 30 1 ICEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C 28825090 RTLMDPZJJMPFHI-QGZVFWFLSA-N 434.500 0.730 30 1 ICEF COc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O 2356784931 QRLWURDRMWEQGI-DIINWTLSSA-N 448.424 0.181 30 1 ICEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1[C@@H](OC(C)=O)[C@H]3O[C@@]3(C)[C@@]12O 238738152 WGZVUXQFHASBJA-DIGGSRNBSA-N 434.441 0.487 30 1 ICEF CCC=C[C@H](OC)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O 2356428219 BSXLPZRKEPWAAT-YWPSLIIDSA-N 445.468 0.657 30 1 ICEF CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)C)CC[C@@H]2C(=O)NO)cc1 28339917 DOFYUNJDVUXVMB-GOSISDBHSA-N 437.518 0.842 30 1 ICEF COc1ccc(-c2c(C#N)c(N)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=S)c2C#N)cc1 254078002 POBZZJDAVXKLIA-IIZQIQNSSA-N 444.469 0.191 30 1 ICEF COC(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2n1 586940504 VCAOTVJNFVJMMR-UHFFFAOYSA-N 428.430 0.211 30 1 ICEF COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 59773635 XFTTZTFVVSTHCE-YKCILCNNSA-N 448.424 0.181 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@H]12 2356729912 RPCAPUZHOOCZMO-YRICHAABSA-N 434.441 0.753 30 1 ICEF CCN1C(=O)[C@]2(O)CC[C@H](OC)[C@@]34C5=C[C@H]([C@@H](OC)CC(=O)[C@@H](C[C@@H]23)[C@H]14)[C@@H](OC)C5=O 103948508 AOVUIWLWSHKUTR-SLJYYMLISA-N 433.501 0.508 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4C[C@H]4c4ccccc4)C3=O)N1C[C@H]1N[C@H]12 253670952 KXTAYPOOSXGBIR-ODBBRMPGSA-N 436.468 0.447 30 1 ICEF CS[C@]12CC3=CC=C[C@H](O)[C@@H]3N1C(=O)[C@]1(SC)C[C@@H]3C(=O)C=C[C@@H](O)[C@@H]3N1C2=O 2356844358 NUAHASFAPHZEMJ-FXXMNRMJSA-N 434.539 0.294 30 1 ICEF C=CCOc1c(F)cc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F 26749069 DZUFZTWIFVPYII-WVFFAVMRSA-N 427.400 0.256 30 1 ICEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ncc(C#CC3CC3)cc2C1=O 95701711 JELJHMZLDQOPAS-ZRGWGRIASA-N 435.546 0.955 30 1 ICEF COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(=O)[nH][nH]c4c3)NC(=O)NC1=O)C2 143532047 GJNUYPRSINEEDI-JOCHJYFZSA-N 449.398 0.590 30 1 ICEF CCCC[C@H](NC(=O)CC)C(=O)N[C@H](CCCC)C(=O)N[C@@H](C=O)CCCNC(=N)N 2356451518 IUPWNLFIRQEDJV-IXDOHACOSA-N 440.589 0.693 30 1 ICEF CCCc1c(OC[C@H](O)CN[C@H](CS)C(=O)NCC(=O)O)ccc(C(C)=O)c1O 27901630 UHECNLNKYCUOPV-IUODEOHRSA-N 428.507 0.376 30 1 ICEF CC=C(C)C(=O)O[C@@H]1C[C@@H]2O[C@]23[C@H](OC(C)=O)[C@]2(C[C@]3(C)[C@@H]1C)C(=O)O[C@@H](O)[C@]2(C)O 2356596477 IRSGLSHNRLNRSY-GTJHXXOCSA-N 438.473 0.996 30 1 ICEF COc1ccc(-c2c(C#N)c(O)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1 5540828 GFJRFAJLSBWSEG-NCOUIZKXSA-N 445.453 0.315 30 1 ICEF N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCC(=O)O)cc1 36176070 GLCZHPOXFBDNLT-UHFFFAOYSA-N 435.872 0.825 30 1 ICEF C#C[C@@H](C)Oc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1 116098083 OTYBPLJTYYCTOB-HZPDHXFCSA-N 435.502 0.982 30 1 ICEF CN1CC(NC(=O)c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)C1 215744442 CRMVKVPZBZQGNN-UHFFFAOYSA-N 441.463 0.347 30 1 ICEF CC(=O)O[C@H]1[C@@H]2C(=O)C(=O)O[C@H]2[C@@]2(O)C(C)=CC(=O)C2=C(C)[C@H]1CC(=O)[C@]1(C)O[C@@H]1C 2356788415 WZPRWXFYWQCCJT-CCTLEIHISA-N 432.425 0.372 30 1 ICEF COc1cc2c(cc1OC)[C@H](CCO)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2 28473678 QAAMJGGJVHEAAE-SZMVWBNQSA-N 430.505 0.744 30 1 ICEF CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)[C@@H](OC)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O 40422921 JDKUMTRVJDTZBM-WKQDSBMPSA-N 447.484 0.449 30 1 ICEF N#Cc1cc(Br)c2[nH]c(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2c1 587221986 XHFDRTJBIQFIGE-ZJUUUORDSA-N 438.238 0.501 30 1 ICEF CCN[C@@H]1[C@@H]2C[C@@H]3[C@H]4O[C@H]4C[C@H](OC(C)=O)[C@@]31[C@@H]1C[C@@H]3[C@@H](OC)C[C@@]2(O)[C@@]1(O)[C@H]3OC 255197437 AYAQENIAQZYPNY-SYBINLGMSA-N 437.533 0.235 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(C#N)c4)C3=O)N1C[C@H]1N[C@H]12 100961589 MNALMQJEKOTUJP-VQXITPLLSA-N 435.440 0.374 30 1 ICEF C=C[C@@](C)(O)CCC=C(C)C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356627666 ROOOAGWFZPFECL-WEUXUUONSA-N 438.473 0.785 30 1 ICEF CC[C@H](C)[C@H](NC(=O)[C@@H](O)CCc1ccc(O)cc1)C(=O)N[C@@H](C=O)CCCNC(=N)N 2356843027 NBAMZGXDVSQHTA-FXECBMLZSA-N 449.552 0.164 30 1 ICEF NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 28456462 NKBVOZQEYMOZNC-FPOVZHCZSA-N 449.559 0.893 30 1 ICEF CCC=C[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O 2356702759 SLYDIPAXCVVRNY-CACNVAKVSA-N 431.441 0.003 30 1 ICEF C[C@@H]1O[C@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@@H](O)[C@@]1(O)[C@@H](C)O2 606576296 GNTIHWMOJLHUNA-DXJNIHJTSA-N 446.408 0.533 30 1 ICEF biogenic COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)C[C@@H]2C(=O)NO)cc1 13804623 BSHJFYSJFLAHQN-QGZVFWFLSA-N 425.507 0.982 30 1 ICEF C=C[C@@]1(C)C[C@H](O)[C@@H]2[C@H](C)C(=O)C[C@H]2[C@H]1C(C)=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356308368 PBKSUDBCJRZUBN-NERFGZKESA-N 426.506 0.121 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=C(C)OC(C)=O)C[C@](C)(O)[C@]13O[C@@H]1[C@@H]1O[C@@]1(C)[C@H]23 2356466550 KAIVAJUJGSKWQV-GCKDVAQZSA-N 434.441 0.933 30 1 ICEF C[C@@H]1CO[C@](O)(OC2=C(c3ccc(O)c(O)c3)Cc3cc(O)cc(O)c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n1c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 43361905 SMMABDRMNGZYGX-AZAGILFBSA-N 439.513 0.221 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)=CCOC(C)=O)[C@@H]12 2356729911 RPCAPUZHOOCZMO-VPYUWIHPSA-N 434.441 0.753 30 1 ICEF CN1C(=O)C(C(=O)C[C@H](NC(CO)(CO)CO)c2cccs2)=C(O)[C@@H]2C=CC=C[C@H]21 4261477 KQNVDUIXBVWEJJ-QLFBSQMISA-N 434.514 0.449 30 1 ICEF biogenic C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(O)cc3)cc2)CC1)C(=O)NO 66073995 VDIMAFIACGSBAY-IIBYNOLFSA-N 438.484 0.878 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@@H](C(=O)Nc2cccc(Cl)c2)C1 169727366 NQEOGTKIDXDCGC-HUUCEWRRSA-N 439.904 0.782 30 1 ICEF C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@H](c4ccc(F)cc4)O[C@H]32)c2nc(N)[nH]c(=O)c21 38941120 PKFQDQFSBJWYQJ-LBTDBDNISA-N 445.407 0.166 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@H](C(=O)Nc2cc(F)cc(F)c2)C1 58651022 DLWWFJDWGMGDBA-CABCVRRESA-N 441.439 0.406 30 1 ICEF CCOCCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)[C@H](C(=O)NO)C1 13804612 QYFKTMNLZHLRIH-INIZCTEOSA-N 445.494 0.439 30 1 ICEF COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)c2c([S@](C)=O)nc3ccccn23)n1 34292234 ALAPSEISJNALDJ-MUUNZHRXSA-N 440.463 0.594 30 1 ICEF NS(=O)(=O)NCCNc1nonc1/C(=N\O)Nc1ccc(F)c(C(F)(F)F)c1 113205705 JIVHKHGOKPSNGR-UHFFFAOYSA-N 427.340 0.680 30 1 ICEF CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccc(F)c4)nc31)[C@H](O)[C@@H]2O 84712648 IYWIUFYMYJXKOX-QKWCYAJMSA-N 436.447 0.436 30 1 ICEF O=C(/C(O)=C\c1cccc(O)c1)c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 95918983 KVWSGVFEKANSIE-LBEOHRHLSA-N 434.397 0.058 30 1 ICEF biogenic,in-vitro N#C[C@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356629380 BYILEHCAHZEAIX-BVDWHTQASA-N 447.396 0.049 30 1 ICEF CC(=O)OC[C@@]12C[C@@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 14692940 OJBCMLLFVXXDGS-AUJTZAOBSA-N 440.489 0.237 30 1 ICEF endogenous,in-man COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@H]35 16924633 SQRIXNSYQKKNBG-RTUBRUAISA-N 441.440 0.123 30 1 ICEF O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@H]1[C@@H]2C[C@@H]35 101492095 XUFZCDNDAPCEKP-BQTTYNRKSA-N 427.413 0.875 30 1 ICEF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CC#Cc1ccc(OC(F)(F)F)cc1 84713335 NTTMEUSYNQUZPT-GVDBMIGSSA-N 436.342 0.479 30 1 ICEF C=C(C(=O)OC)[C@@H]1[C@@H](OC(=O)C(=C)[C@@H](O)CO)C[C@@](C)(C(=C)O)[C@@H](C(=C)CO)[C@H]1O 101599127 TWXCADQDVNDWNH-ABYCXSSWSA-N 426.462 0.160 30 1 ICEF O=C(O)C[C@H]1OCC=C2CN3CC[C@@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@@H]1[C@@H]2C[C@@H]35 169294714 XUFZCDNDAPCEKP-QTXUCZIMSA-N 427.413 0.875 30 1 ICEF C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 238778759 ROOOAGWFZPFECL-VGGXMWIWSA-N 438.473 0.785 30 1 ICEF CCCCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1 101345270 WESSLVVPBLSCJX-XLGNRPJKSA-N 428.574 0.128 30 1 ICEF CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(Nc3ccc(F)cc3)=C(C)C1=O)[C@@H]2COC(N)=O 169322921 WYKIBPXVIFHISJ-YMPJLZLPSA-N 428.420 0.641 30 1 ICEF CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCc3ccccc3)=C(C)C1=O)[C@@H]2COC(N)=O 169366013 IQIWIPWLKJCYNJ-INEOQGJTSA-N 425.441 0.607 30 1 ICEF COC(=O)C1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC(=O)Nc3cccc(C#N)c3)[C@@H]2O)CC1 2356808953 ALNMORRKCYGSRI-NSOKGPEJSA-N 430.461 0.418 30 1 ICEF CCC[C@@H]1O[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)=CC3=O 83922340 VUCLOMKZKFWQMS-JRFQQOSLSA-N 434.441 0.302 30 1 ICEF in-vitro C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](OC(C)=O)[C@@H]3CO)C[C@@H](OC(=O)C(=CC)CO)[C@@H]12 2356502126 YKVCJTRWZUQRKG-SSHXTSQHSA-N 438.473 0.816 30 1 ICEF c1ccc(B2OC[C@H]3OB(c4ccccc4)O[C@H]([C@H]4COB(c5ccccc5)O4)[C@H]3O2)cc1 195516548 FBFPLFGAIISYPJ-JLLPCOHGSA-N 439.878 0.787 30 1 ICEF CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@@]2(C)[C@]12CO2 257502845 OJBCMLLFVXXDGS-DRDUIGJGSA-N 440.489 0.237 30 1 ICEF endogenous,in-man N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)COc1ccc(CC(N)=O)cc1 27184331 VTTLYVDSCWBHJA-SFHVURJKSA-N 426.473 0.111 30 1 ICEF COCC#Cc1cnc2c(c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in-vitro O=C(C(O)=Cc1cccc(O)c1)c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356694839 KVWSGVFEKANSIE-KPACCLEDSA-N 434.397 0.058 30 1 ICEF COC(=O)[C@H](Cc1cccc(OC(C)=O)c1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C 29339012 DNDAGHDQRMFTRT-ULQDDVLXSA-N 439.534 0.210 30 1 ICEF N#Cc1ccccc1Cn1c(=O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2)c1=O 103264994 UEOZAJMNEFXOAC-UHFFFAOYSA-N 434.408 0.498 30 1 ICEF N#Cc1cc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1C(F)(F)F 587218872 LWFQMDFAASDXGI-ZJUUUORDSA-N 427.339 0.757 30 1 ICEF CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO 62240162 ANHWBEMAUJKCQI-GIXDWBGYSA-N 449.569 0.171 30 1 ICEF in-vitro N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)N1 64552892 KITTXCKZJBJAGL-SRVKXCTJSA-N 439.398 0.048 30 1 ICEF CC[C@H]1C=CC(=O)[C@@]2(O1)O[C@]1(C(=O)N[C@](OC)(C(=O)c3ccccc3)[C@@H]1O)C(=O)[C@H]2C 238754116 CNNROGBXIMCNSZ-QQDHUMKUSA-N 429.425 0.307 30 1 ICEF CCC[C@@H]1O[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)=CC3=O 83922336 VUCLOMKZKFWQMS-HCCNVYKOSA-N 434.441 0.302 30 1 ICEF in-vitro COc1ccc2c(c1O)N1C(=O)C=C3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@]5(O)[C@@H]3[C@H]14 238773570 LNUMWHDLOYWNQE-UJDBGMORSA-N 440.452 0.075 30 1 ICEF O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21 2356704064 GVBAYGTWKOUQCU-DOSUHQCWSA-N 432.381 0.115 30 1 ICEF C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(=O)C(=C)[C@@H](O)COC(C)=O)[C@]1(C)[C@@H]2[C@@H](C=O)CC[C@H]1O 95911949 MWLUHYYEZNNPQE-IBKVZHCCSA-N 436.457 0.472 30 1 ICEF biogenic,in-vitro O=C(NO)[C@H]1O[C@@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)[C@@H](O)[C@H]1O 103233427 SFDCRXIFPVMDIK-BJESRGMDSA-N 438.480 0.586 30 1 ICEF CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3[nH]ncc23)CC1 1857639615 RLQNSOAGWDYXPG-UHFFFAOYSA-N 431.522 0.805 30 1 ICEF C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(=CC)CO)[C@@H]12 2356386264 ASMHVEGKRVKAPP-NWRCUYJPSA-N 436.457 0.782 30 1 ICEF COc1cc(O)c(C(=O)/C=C\c2ccc(O)cc2)c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 238789393 MNYVBVCMMNPLJI-LAYTWDODSA-N 448.424 0.181 30 1 ICEF C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H](O)[C@H]3[C@@]3(CO3)[C@@H](O)[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12 2356746462 YDODVGFPHXFBCY-AFZFJACMSA-N 434.441 0.202 30 1 ICEF C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(O)cc(O)c(O)c3C)C(=O)[C@@]2(O)[C@@H](O)O1 72178809 PLTDHXZQZPWZBC-QWOQCBQGSA-N 432.381 0.645 30 1 ICEF in-vitro C[C@@H]1O[C@H]2CC(=O)O[C@@H]2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@@H]2C[C@H](O)[C@]1(O)[C@H](C)O2 100302674 ONQCWTVJMHJRFM-TTYIYMFGSA-N 444.392 0.504 30 1 ICEF in-vitro CS(=O)(=O)N1CCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1 221935158 ZVBYWWKTQZUFTP-DMUMMCEESA-N 431.562 0.460 30 1 ICEF CCCCOc1ccc(S(=O)(=O)N2C[C@H](N3CCOCC3)C[C@H]2C(=O)NO)cc1 261152252 PDYICDUZWJCQQF-QAPCUYQASA-N 427.523 0.835 30 1 ICEF C=C[C@@](C)(CCC(=O)[C@@H](C)C=C(C)C=C(C)C(=O)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356826194 HVYMZYOGXOCANP-XDPATOPPSA-N 442.505 0.710 30 1 ICEF CN[C@H](C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N)c1ccccc1 28254714 YFZGQCIWHNOINC-YRXWBPOGSA-N 430.553 0.359 30 1 ICEF CCOC(=O)c1c(Cl)nn(C)c1S(=O)(=O)/N=C(\O)Nc1nc(OC)cc(OC)n1 34123679 XSMJNKRANAOJPR-UHFFFAOYSA-N 448.845 0.772 30 1 ICEF COC(=O)[C@H](CCSC)NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NCCS 26637127 VWZWCVVFBJDKPX-DLBZAZTESA-N 439.603 0.870 30 1 ICEF CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O 13540881 JOZDKRPORTUAIW-KKUMJFAQSA-N 445.538 0.310 30 1 ICEF in-vivo C[C@@H]1O[C@H](CO[C@@H]2C[C@H](C=O)[C@](O)(C=O)[C@]3(C)CCCC(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O 2356664679 FWGMUPDZLOYVCU-QJRJYCDSSA-N 428.522 0.223 30 1 ICEF COC(=O)C1=CC2(C[C@H](C[C@H]3CC4(C=C(C(=O)OC)C3=O)OCCO4)C1=O)OCCO2 1772569898 REOFIDCJGQJXBI-STQMWFEESA-N 436.413 0.240 30 1 ICEF C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)c(F)c1F 26740636 TULXDRGRRJHKPA-XKHSHOBTSA-N 427.400 0.256 30 1 ICEF Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NOC(=O)C(C)(C)C)C(=O)O)cc1 71789590 QMLAMVHSHYKZOI-AWEZNQCLSA-N 428.511 0.915 30 1 ICEF C=C1C(=O)O[C@@H]2[C@H]3[C@@](C)(O)[C@@H](OC(C)=O)C[C@@H](O)[C@]3(C)C[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12 523041375 DOIJNDZIPAKYBW-DVFPMETDSA-N 438.473 0.647 30 1 ICEF biogenic O=C1C=C(c2ccc(O)cc2)Cc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)c21 2356511798 OYJCWTROZCNWAA-KIWDYCEFSA-N 430.409 0.141 30 1 ICEF CN(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Cc4cccnc4)CC(=O)N3[C@H]2CO)cc1 95798103 BUGGIOUNYRRLMX-OTNCWRBYSA-N 432.524 0.735 30 1 ICEF CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)COC)cc2)c(=O)n1CC 101205241 NIYMJRDDNSYXBD-SRDSUALGSA-N 430.486 0.602 30 1 ICEF C=C1C(=O)O[C@H]2/C=C(/CO)[C@H]3O[C@H]3[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@H]12 195454011 XUMWIQSSHLAZBI-PTLAELGTSA-N 434.441 0.753 30 1 ICEF CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CCNCC3)C[C@@H]2C(=O)NO)cc1 27621207 AWPBSKGASHYAHG-AFDUHFSSSA-N 439.538 0.395 30 1 ICEF O=C(Nc1ccc(C2CCNCC2)cn1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O 96168681 LFBOSSBRDMMLPL-KBPBESRZSA-N 425.467 0.490 30 1 ICEF C=CCOC(=O)NC[C@H]1O[C@@H](N(CC2=CC[C@@H](C(=C)C)CC2)OC)[C@H](O)[C@@H](O)[C@@H]1O 299836348 YXVXLFNTONMIER-IGOIZDSHSA-N 426.510 0.872 30 1 ICEF CCCCCCCc1ccc(C#Cc2nc(C(N)=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1 473082051 FUQDJZUYBMALGT-ZDXOVATRSA-N 442.516 0.901 30 1 ICEF Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Cc3c(O)n(C)c(=O)n(C)c3=O)cc2)n1 1779609639 VFWWIDCZBRAOJH-UHFFFAOYSA-N 444.473 0.748 30 1 ICEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(S(N)(=O)=O)cc2S(N)(=O)=O)cc1 1655061 HZCIUEQHULUTSW-UHFFFAOYSA-N 448.504 0.005 30 1 ICEF C=CCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O 13763365 VJPZGEVHZFUWOV-ZBFHGGJFSA-N 431.449 0.725 30 1 ICEF CSCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NCCS)C(=O)O 26641455 KRBTUDHWPUQLNH-JKSUJKDBSA-N 425.576 0.782 30 1 ICEF CCCOc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1 1857591827 SPUJGGIQVHNXJX-VBWKHAAMSA-N 443.464 0.255 30 1 ICEF CNC(=O)OCc1c2c(n3c1[C@H](NC(C)=O)[C@H](OC(C)=O)C3)C(=O)C(C)=C(OC)C2=O 169318405 JGHDXAGQHONJDF-TZMCWYRMSA-N 433.417 0.766 30 1 ICEF CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@]32CO)[C@@H]1C 2356761156 LYJKREGDQDJIDC-JXPIFNRNSA-N 433.457 0.485 30 1 ICEF CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO 95636112 ANHWBEMAUJKCQI-XYRDKHQFSA-N 449.569 0.171 30 1 ICEF in-vitro CS(=O)(=O)Nc1ccc(C(=O)NCCNC[C@H](O)COc2ccccc2C#N)cc1 26733444 QYRRRQWGGISMAD-SFHVURJKSA-N 432.502 0.689 30 1 ICEF COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95715502 ZETNCTBQDFCLHB-NNFUDEMPSA-N 433.505 0.139 30 1 ICEF O=C(O)C[C@@H]1OCC=C2CN3CC[C@@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@@H]1[C@@H]2C[C@@H]35 169294713 XUFZCDNDAPCEKP-USSWVBBFSA-N 427.413 0.875 30 1 ICEF CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)[C@H](O)c1nc2ccccc2s1 27306329 HMLVQZAFUCKYOV-ZOBUZTSGSA-N 432.550 0.879 30 1 ICEF Cc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OS(C)(=O)=O)[C@@H]2F)c(=O)[nH]c1=O 29397533 LUSZEIZJYLZGMR-JYYAWHABSA-N 428.438 0.642 30 1 ICEF COc1ccc(CC(=NOS(O)(O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1 2356834169 KACPOCUKBOJNHO-BFYSQQLMSA-N 441.480 0.240 30 1 ICEF Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 28965361 WRMWWYRDWRMJDG-INIZCTEOSA-N 425.474 0.462 30 1 ICEF CCC=C[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@H]2O 2356702761 SLYDIPAXCVVRNY-DRXOMFRESA-N 431.441 0.003 30 1 ICEF CCC=C[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1F)[C@@H]2O 2356814878 CMCMOKIZWKBEAS-BVCQXIBHSA-N 449.431 0.142 30 1 ICEF CS(=O)(=O)Nc1ccc(CC(=O)NCCNC[C@H](O)COc2ccccc2C#N)cc1 27109550 GEFMZCAMOLRGFX-IBGZPJMESA-N 446.529 0.618 30 1 ICEF C[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1 4097279 QBQXQYSJPWXZJL-CBRKVWDDSA-N 444.392 0.288 30 1 ICEF in-vitro CO[C@@H]1[C@H](OC(=O)NC(=O)c2ccccc2)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@]1(C)CO1 13908172 NQOWZGJHEMTLMB-FTWGMDGFSA-N 437.445 0.966 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccn4)C3=O)N1C[C@H]1N[C@H]12 58525406 LYVLINMZQOELCD-RQPRICHHSA-N 426.429 0.002 30 1 ICEF CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCc3ccccn3)=C(C)C1=O)[C@@H]2COC(N)=O 169337675 LYVLINMZQOELCD-NBEPNCHPSA-N 426.429 0.002 30 1 ICEF Cc1cc(O)cc(O)c1C(=O)O[C@@]1(C)C(=O)C=C2C=C(C=CC(=O)O)OC[C@@]2(O)C1=O 2356636557 LWCGOZWCCPTHDS-SFTDATJTSA-N 430.365 0.686 30 1 ICEF COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95715499 ZETNCTBQDFCLHB-IUVQAAGXSA-N 433.505 0.139 30 1 ICEF COc1cc(O)c(C(=O)C=Cc2ccccc2O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356725306 DBDVNEPYCHFXLY-YYDGMXKLSA-N 448.424 0.181 30 1 ICEF Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)C(=O)[C@H]1C2 101147108 QVXDDJGWOXLKSL-GLEHDBDLSA-N 431.784 0.748 30 1 ICEF COc1cc(C=CC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2O)ccc1O 2356419696 AXNUIICZMQNJJB-OQEHDIDLSA-N 448.424 0.181 30 1 ICEF C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](O)[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12)C(=O)[C@@H]1O[C@]31C 2356706052 QCLOIXSOULWMON-MLXAKVSLSA-N 432.425 0.553 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCOC(C)=O)CO)C[C@@]1(C)[C@@H]2[C@@H](C=O)CC[C@H]1O 2356706572 MBXJTNWCNHRTMO-OCUUXXMRSA-N 436.457 0.474 30 1 ICEF C=C1C[C@H](OC(C)=O)[C@]2(O)[C@H](CC2(C)C)C(CO)=C[C@H](O)[C@@H]1NC(=O)C=C(C)CCO 2356721231 YJZWSFHTFFGEOK-WYQAVIRWSA-N 437.533 0.748 30 1 ICEF CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(C)(=O)=O)CC2)cc1 34801897 RNHOXGSFKJUDNY-UHFFFAOYSA-N 444.531 0.410 30 1 ICEF C[C@H](O)CC[C@H](O)[C@]1(O)CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]21C 2356446785 FDZMMHBSHLOAOA-RZUILHDMSA-N 438.561 0.828 30 1 ICEF C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)C[C@@H](O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356454272 FTKRGTFJMHVBEO-NTHTYLTLSA-N 446.493 0.271 30 1 ICEF COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O2 95734020 ZLBUSWVWPMDVDO-HDMKZQKVSA-N 439.534 0.191 30 1 ICEF C[C@@H]1O[C@@H]2C[C@H](O)[C@@]1(O)C1=C2C(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](C)O[C@H]1CC(=O)O[C@H]31 83921070 ONQCWTVJMHJRFM-NLYPDIQTSA-N 444.392 0.504 30 1 ICEF in-vitro C=C(C(=O)O[C@H]1C[C@]2(C)[C@H]([C@H](C=O)CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12)[C@H](O)COC(C)=O 238786664 OTNZRRSVYLOHOL-KKIKXZDTSA-N 436.457 0.472 30 1 ICEF COc1cc2c3c(c1)O[C@H]([C@H](O[C@@H](C=O)CO)n1cnc4c(N)ncnc41)[C@@H](C2)C3=O 587431578 KMHVWPBKZPGVKZ-KWZCWFBKSA-N 425.401 0.308 30 1 ICEF C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1Cl 26738630 HGQNBUVRCXPUPY-SYZFGPMRSA-N 425.865 0.631 30 1 ICEF C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@@H](O)[C@@H](O)[C@H]1O 139375682 SMAKMLPEIWBYJR-ONGLAQMESA-N 432.381 0.626 30 1 ICEF CCC(=O)CCCCC(=NOS(O)(O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356286484 YXZMCNLNZVNZRV-WJUUCBRBSA-N 433.501 0.528 30 1 ICEF N#CCNC(=O)[C@H](CC(=O)Nc1cccc(C(N)=O)c1)CS(=O)(=O)Cc1ccccc1 82064830 BCXVGUOBUSPIJI-QGZVFWFLSA-N 442.497 0.985 30 1 ICEF COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O 2356784932 QRLWURDRMWEQGI-UCMHIRGCSA-N 448.424 0.181 30 1 ICEF COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)C[C@H]2C(=O)NO)cc1 13804625 BSHJFYSJFLAHQN-KRWDZBQOSA-N 425.507 0.982 30 1 ICEF C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/C(=O)OC)CC[C@@]3(O)[C@H]1C5 195360128 XLYMJHMHPGOKHV-SJPOAWCTSA-N 440.496 0.946 30 1 ICEF C=C[C@](C)(CCC(=O)[C@@H](C)C=C(C)C=C(C)C(=O)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356826192 HVYMZYOGXOCANP-JNSZXLLKSA-N 442.505 0.710 30 1 ICEF O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@H]1[C@H]2C[C@@H]35 254036068 XUFZCDNDAPCEKP-JSRISWLKSA-N 427.413 0.875 30 1 ICEF CCCCCCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 73165821 ARNJOWGQCWLQCV-QVXYZCAPSA-N 436.542 0.628 30 1 ICEF COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O2 95734380 ZLBUSWVWPMDVDO-DAYGRLMNSA-N 439.534 0.191 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)=CCOC(C)=O)[C@H]12 2356729909 RPCAPUZHOOCZMO-JWHCVQAASA-N 434.441 0.753 30 1 ICEF CCCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1 73141256 WCSITAJINIKRMO-UHFFFAOYSA-N 425.511 0.252 30 1 ICEF C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 95727281 IETMJYNZSFQWMW-PDOICOKGSA-N 446.548 0.054 30 1 ICEF CO[C@]12[C@H]3N[C@@H]3CN1c1c(O)c(C)c(N=C3C=CC(=O)C=C3)c(O)c1[C@@H]2COC(N)=O 169307338 BUTUCRPJIYGXMX-YMPJLZLPSA-N 426.429 0.869 30 1 ICEF COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95715487 ZETNCTBQDFCLHB-OAFZBRQQSA-N 433.505 0.139 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccc4)C3=O)N1C[C@@H]1N[C@H]12 169366014 IQIWIPWLKJCYNJ-CDAWJECPSA-N 425.441 0.607 30 1 ICEF O=C(NO)[C@@H]1O[C@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)[C@@H](O)[C@H]1O 653697125 SFDCRXIFPVMDIK-WBADGQHESA-N 438.480 0.586 30 1 ICEF C=C1[C@H]2C[C@H](O)[C@@H]3[C@@]45CCCC(C)(C)[C@@H]4[C@H](OC(C)=O)[C@@](O)(O[C@@H]5OC)[C@]3([C@H]2O)[C@@H]1O 2356418517 LFLIJTKINZDKGG-SZGVEYSPSA-N 438.517 0.711 30 1 ICEF COc1ccc(S(=O)(=O)N(Cc2cn(CCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1 84652304 LOPZANGJCBIBLO-MRXNPFEDSA-N 429.474 0.977 30 1 ICEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@@]12O 238754355 JOMHTXBCJYHSGX-PSVOMCCYSA-N 432.425 0.695 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4C[C@@H]4c4ccccc4)C3=O)N1C[C@H]1N[C@H]12 49589573 KXTAYPOOSXGBIR-XRNNZXGUSA-N 436.468 0.447 30 1 ICEF C=C[C@](C)(O)CCC=C(C)C(=O)OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356627665 ROOOAGWFZPFECL-LJOUCLAASA-N 438.473 0.785 30 1 ICEF C=C(CO)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 238780304 KSDTVMYGKXHKCB-HMVTZTKSSA-N 438.429 0.160 30 1 ICEF O=C1C(O[C@@H]2CC[C@H](O)[C@@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21 2356709188 RKKHFGVMWNAFTN-GVXRKXQCSA-N 430.409 0.921 30 1 ICEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1 586939600 BEXITUOHTFNLGR-UHFFFAOYSA-N 431.405 0.867 30 1 ICEF C=C1[C@H]2C(=O)[C@@H]3O[C@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]1O 2356783992 MWIHXZXBXASKCQ-MLXFJZKESA-N 432.425 0.409 30 1 ICEF CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 95795356 MEZRSQVRRGLIAD-YZUZCNPQSA-N 425.529 0.668 30 1 ICEF CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C\C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238777290 IZIIGYFDADLHAJ-VTEUUMMASA-N 426.462 0.074 30 1 ICEF O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(=O)O)c2)nc1 13491974 MENAYYMPBRSAAE-AWEZNQCLSA-N 435.414 0.030 30 1 ICEF in-vitro CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O 13734951 ULSBWQWKNJASCN-YXMSTPNBSA-N 446.614 0.531 30 1 ICEF C=C1[C@H]2C(=O)[C@@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]1O 2356783993 MWIHXZXBXASKCQ-TZBUGDSVSA-N 432.425 0.409 30 1 ICEF CC[C@H](C)[C@H](NC(=O)[C@H](O)CCc1ccc(O)cc1)C(=O)N[C@@H](C=O)CCCNC(=N)N 2356843028 NBAMZGXDVSQHTA-WLWJZTKJSA-N 449.552 0.164 30 1 ICEF C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/C(=O)OC)CC[C@]3(O)[C@@H]1C5 28762560 XLYMJHMHPGOKHV-WTDLJCOBSA-N 440.496 0.946 30 1 ICEF C=C[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C 1857742912 QRMSSNGYWMVNBN-VUABRQLRSA-N 446.562 0.903 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4C[C@H]4c4ccccc4)C3=O)N1C[C@H]1N[C@H]12 253671777 KXTAYPOOSXGBIR-UCDTZZNVSA-N 436.468 0.447 30 1 ICEF COC(=O)C1=CC2(C[C@@H](C[C@@H]3CC4(C=C(C(=O)OC)C3=O)OCCO4)C1=O)OCCO2 1772569897 REOFIDCJGQJXBI-CHWSQXEVSA-N 436.413 0.240 30 1 ICEF C#C[C@H](CC(=O)OCC)NC(=O)CN1CCc2ccc(N3CCNCC3)c(Cl)c2C1=O 28098384 ZFCWKBKYTMATIW-MRXNPFEDSA-N 446.935 0.819 30 1 ICEF C=CCOCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@H]3C=C[C@@H]([C@H]4C(=O)N(CCOCC=C)C(=O)[C@H]34)[C@@H]21 169692251 LYPUKYVKCBVAFZ-HNMICSQGSA-N 440.496 0.656 30 1 ICEF C=CCc1ccc(O[C@@H]2O[C@H]([C@H](O)CCCO)[C@@]3(O)CC[C@@H](CCO)[C@@]2(O)[C@H]3O)cc1 2356426853 JMNAGINVTANUSU-KTZGGOINSA-N 438.517 0.268 30 1 ICEF Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@@H]1N(C)C 13827668 DRKMHDAKULCOKQ-CKICMJPISA-N 442.424 0.558 30 1 ICEF CC(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)CN4CCOCC4)CC(=O)N3[C@H]2CO)cc1 95866919 STTVDCMJJILPBU-OTNCWRBYSA-N 439.556 0.914 30 1 ICEF C=CCOC(=O)N1[C@H]2C#C/C=C/C#C[C@]3(O)C(=O)C[C@H](C)[C@]24O[C@]43C2=CC(=O)C=C[C@@]21OC 136598082 ZDRFLSYEIRVDEX-PTHSAGOTSA-N 447.443 0.826 30 1 ICEF CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)CS(=O)(=O)[C@@H]12 27321658 TVWTXHGHVXYFKQ-HOCLYGCPSA-N 435.487 0.051 30 1 ICEF CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1/C(N)=N\OC 64559909 CFZMEYJTTWEGFQ-PKSOQRGBSA-N 432.412 0.926 30 1 ICEF COCCNC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c1CCCC2 27898864 JSKHKOVQGDXZBG-MRXNPFEDSA-N 425.555 0.029 30 1 ICEF CO/N=C(\C(=O)N[C@H]1CN2CC(c3ccccc3)=C(C(=O)O)N2C1=O)c1csc(N)n1 28236563 AOSHDZPDBLMNIR-FQBWAVFLSA-N 442.457 0.129 30 1 ICEF C#C[C@H](C)Oc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1 116098088 OTYBPLJTYYCTOB-JKSUJKDBSA-N 435.502 0.982 30 1 ICEF C=CCNC(=O)N[C@@H]1C[C@H](C(=O)N[C@H](Cc2ccccc2)C(N)=O)N(C(=O)C=C(C)C)C1 2356337309 XLFXWUAXYYWIOG-GUDVDZBRSA-N 441.532 0.620 30 1 ICEF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@]1(O[C@H](O)C[C@@H]1C)[C@@]2(C)C=O 2356521529 BKVDLKMFIMONNH-MRAJPZHISA-N 436.457 0.950 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)C(C)=C1C(=O)[C@@H]3O[C@]3(C)[C@@]12O 2356533551 JOMHTXBCJYHSGX-RLFZQUISSA-N 432.425 0.695 30 1 ICEF C=CCNC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12 27898657 FVWGTVYSFGDJTD-KRWDZBQOSA-N 446.577 0.909 30 1 ICEF COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95715485 ZETNCTBQDFCLHB-FPXQBCRKSA-N 433.505 0.139 30 1 ICEF CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)/C(=N/CCc3ccco3)C(C)=C1O)[C@@H]2COC(N)=O 100797851 CHLQAFYPGKYCSD-ZCYWJZQASA-N 428.445 0.656 30 1 ICEF CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2[C@H](OC(C)=O)[C@](C)(O)[C@@H]3[C@@H]2OC(=O)[C@H](C)[C@H]12 2356331550 KGJXPQCLJJWERC-NXMLCCRSSA-N 438.473 0.647 30 1 ICEF COc1ccc2c(c1O)N1C(=O)C=C3OC[C@H]4O[C@@]45CN(C)CC[C@@]24C(=O)C[C@H]5[C@@]3(O)[C@@H]14 2356726047 VQQKCFDLXMMIIY-WYUYLWCLSA-N 440.452 0.075 30 1 ICEF CN(Cc1nc2c(N3CCOCC3)nc(Cl)nc2n1C)c1ncc(C(=O)NO)cn1 653823816 FLPNJGZGZRYFNK-UHFFFAOYSA-N 433.860 0.399 30 1 ICEF C[C@@H]1OC(CC(=O)O)=CC2=C1C(=O)c1c(O)c3c(c(O)c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c1cccc(NC2=C(C)C(=O)C3=C(C2=O)[C@H](COC(N)=O)[C@]2(OC)[C@@H]4N[C@@H]4CN32)c1 101343024 FFROAJAUXQLNEX-VQXITPLLSA-N 440.456 0.511 30 1 ICEF C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 95727315 IETMJYNZSFQWMW-PFRQMTDMSA-N 446.548 0.054 30 1 ICEF C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@H](OC(=O)C(=CC)CO)[C@H]12 2356664750 HBDNBUUSZXFTAB-SNAABIAUSA-N 438.473 0.816 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C[C@](C)(O)[C@]13O[C@@H]1[C@@H]1O[C@]1(C)[C@H]23 2356782364 DWZFVPGJRFRJDM-GKDWXKRRSA-N 434.441 0.585 30 1 ICEF CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OCC)(C(=O)c1ccccc1)[C@@H]2O 40866593 DGYTYNVFAHRUFK-CHZVKGAWSA-N 445.468 0.393 30 1 ICEF O=C(CN1C(=O)C2(OCCO2)c2cc([N+](=O)[O-])ccc21)Nc1ccc(C(=O)NO)cc1 223286992 BHJWXCKOLFSPKI-UHFFFAOYSA-N 428.357 0.899 30 1 ICEF CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 95866922 STTVDCMJJILPBU-FBLLAGFSSA-N 439.556 0.914 30 1 ICEF CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@H](C)[C@H]1O[C@]2(C)O[C@H](C(=O)[C@H]3O[C@]32CO)[C@H]1C 100303273 LYJKREGDQDJIDC-QEFWGXJGSA-N 433.457 0.485 30 1 ICEF in-vitro CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)[C@@H](Sc3nnnn3C)S(=O)(=O)[C@H]12 13601873 PEJBEOQJTVSRTN-IMJJTQAJSA-N 435.487 0.397 30 1 ICEF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/N=C(N)N 26741504 OIPUHECBNOCJSP-QXBJDTAXSA-N 432.440 0.687 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1C[C@@H]1N[C@@H]12 100824799 FYYFLQLTGIRCFH-NWDZUBAPSA-N 449.467 0.984 30 1 ICEF C[C@@H]1O[C@](O)(C2=CC(=O)c3cc4c(c(O)c3C2=O)[C@H](C)O[C@@H]2CC(=O)O[C@@H]42)C[C@H](O)C1=O 2356308830 BTCHUIFKFXDUOX-ZTOTWNSHSA-N 444.392 0.573 30 1 ICEF C[C@@H]1CO[C@](O)(OC2=C(c3ccc(O)c(O)c3)Cc3cc(O)cc(O)c3C2=O)[C@@H](O)[C@@H]1O 2356564639 WJSBXQGFCFEBLF-SAQZBUKTSA-N 446.408 0.710 30 1 ICEF C=C(C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C=O)CC[C@H](O)[C@@]12C)[C@@H](O)COC(C)=O 2356779161 MWLUHYYEZNNPQE-ZBSQAIIZSA-N 436.457 0.472 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCOC(C)=O)CO)C[C@@]1(C)[C@@H]2[C@H](C=O)CC[C@H]1O 2356706574 MBXJTNWCNHRTMO-ZVFGQKMISA-N 436.457 0.474 30 1 ICEF CCC[C@H]1O[C@@](C)(OC)Cc2cc3c(c(O)c21)C(=O)C([C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)=CC3=O 238731159 MNUASMCPBWMRQW-RTRHRSHPSA-N 448.468 0.956 30 1 ICEF CC/N=C(/O)[C@@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O 328577353 UQERKZWKUCVXID-HRLGVUPISA-N 427.465 0.659 30 1 ICEF in-vitro C[C@]12CCC(=O)C3=C1[C@](O)(O[C@@H]3O)C(=O)c1cc3c(O)ccc(OS(=O)(=O)O)c3cc12 2356631151 QTDYRFPLHKXDHZ-ZCNNSNEGSA-N 448.405 0.878 30 1 ICEF O=C1C(O[C@@H]2CC[C@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21 2356709189 RKKHFGVMWNAFTN-KTGNWYGMSA-N 430.409 0.921 30 1 ICEF CC(=O)NCc1ccc(OCC(=O)NCCNC[C@H](O)COc2ccccc2C#N)cc1 27109173 FJKRDOAOWHQWDL-FQEVSTJZSA-N 440.500 0.719 30 1 ICEF COc1cc(O)c(C(=O)/C=C/c2ccccc2O)c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1 59773288 DBDVNEPYCHFXLY-SQCKLTLCSA-N 448.424 0.181 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]3O[C@](C)(CC[C@H](OC(C)=O)[C@@H]3CO)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12 238777177 YKVCJTRWZUQRKG-OJVARMPMSA-N 438.473 0.816 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(=CC)COC(C)=O)[C@H]12 2356671396 XUMWIQSSHLAZBI-YRICHAABSA-N 434.441 0.753 30 1 ICEF COc1ccc(C2=CC(=O)c3c(cc(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c3O)C2)cc1 2356499137 UMZFQCHAQFPSIV-QFCHGCLKSA-N 444.436 0.444 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H]12 254169444 XUMWIQSSHLAZBI-PNAGAIFWSA-N 434.441 0.753 30 3 ICEF CC[C@H](O)C=C[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@H]2O 2356434860 GZAYJWNDYQINEI-DMSUYQCJSA-N 431.441 0.003 30 1 ICEF C=C1C[C@@H](OC(=O)/C(=C\C)CO)[C@H]2C(=C)C(=O)O[C@@H]2C=C(CO)[C@@H](OC(C)=O)C[C@H]1O 1857760197 WMEDCDUFTLZNBI-KJXXRFNESA-N 436.457 0.496 30 1 ICEF O=C1C(O[C@@H]2CC[C@H](O)[C@@H](O)[C@@H]2O)=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21 2356709191 RKKHFGVMWNAFTN-XFHUWUJUSA-N 430.409 0.921 30 1 ICEF C[C@@H]1O[C@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O)[C@@]1(O)[C@@H](C)O2 2356712870 QJOFRWDMXPKWGM-WPXNHGSBSA-N 430.409 0.828 30 1 ICEF CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C)c4O)[C@](C)(O)[C@H]3C[C@H]2[C@H](N)C1=O 100221554 VNOIAPLEVDWURG-NYTGWIBTSA-N 429.425 0.438 30 1 ICEF in-vitro C=C(C)[C@H]1C[C@]23O[C@]4(O[C@H]4[C@@]2(C(=O)OC)O3)[C@H](C(=C)C)[C@@H]2OC(=O)/C(=C\[C@@H]1O)[C@H]2OC 197632857 UQFOGFMWZFILOP-ACXRGRTHSA-N 434.441 0.766 30 1 ICEF C[C@@H]1O[C@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O)[C@@]1(O)[C@H](C)O2 606576297 GNTIHWMOJLHUNA-KUCGLUTRSA-N 446.408 0.533 30 1 ICEF biogenic C[C@@H]1CN(C(=O)C2(C#N)CC2)C[C@@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)nc12 1772574711 NYPTYQCEOKYILK-DOMZBBRYSA-N 433.476 0.791 30 1 ICEF CN1C(=O)C(Nc2nc(Cc3ccc4c(c3)OCO4)cn2C)=N/C1=N\CCS(=O)(=O)O 13398856 QPBAQFOATLMCCA-UHFFFAOYSA-N 448.461 0.266 30 1 ICEF biogenic CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccco4)C3=O)N1C[C@H]1N[C@H]12 253632815 CHLQAFYPGKYCSD-MWGGDNGHSA-N 428.445 0.656 30 1 ICEF C=C1C(=O)O[C@@H]2[C@H]3[C@@](C)(O)[C@@H](OC(C)=O)C[C@@H](O)[C@]3(C)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 523041377 DOIJNDZIPAKYBW-RCMQEYDNSA-N 438.473 0.647 30 1 ICEF biogenic C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12[C@@H]([C@@H](O)[C@@]3(O)O[C@H]1OC)C(C)(C)CC[C@H]2OC(C)=O 2356564400 NFFBZRSGDIZVNS-RDJFYPEVSA-N 436.501 0.919 30 1 ICEF O=C(O)CCCCCCCCC=CC(=O)N[C@@H]1C[C@@]2(O)C(=O)[C@H]([C@H](O)[C@@H]3O[C@@H]32)[C@@H]1O 2356596148 GCOQLRRFBKJAPF-LYJJHTRHSA-N 425.478 0.056 30 1 ICEF N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2cccnc2Cl)CC1 49018233 DTHMBNDTYUYXFP-CQSZACIVSA-N 437.957 0.739 30 1 ICEF C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N)cc3)cc2)CC1)C(=O)NO 66074335 PMZMHGQYLUMAAU-IIBYNOLFSA-N 437.500 0.755 30 1 ICEF COC(=O)C#Cc1c(C(=O)OC)nnn1[C@@H]1O[C@H](CO)[C@@H](OC(C)C)[C@H]1OC(C)C 1772634513 GMALFFBDPDOECF-BNEJOLLZSA-N 425.438 0.066 30 1 ICEF C[C@@H](O)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H]([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O 95909674 PTPFNNBWQYPEKV-XPBGWNPTSA-N 440.533 0.116 30 1 ICEF biogenic,in-vitro CC(=O)C1=C(O)[C@]2(O)[C@@H](C[C@@H]3[C@H](C(=O)c4c(O)cccc4[C@@]3(C)O)[C@H]2O)[C@H](N(C)C)C1=O 169304012 ZOFNMURYQZLKHZ-NADVCWSOSA-N 445.468 0.054 30 1 ICEF C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1C[C@@H](O)[C@@]3(O)[C@H](C)O1 238742665 QBQXQYSJPWXZJL-ZBDNEQCZSA-N 444.392 0.288 30 1 ICEF O=C(CCCCCNC(=O)[C@@H]1CC2(CN1C(=O)C1CCNCC1)SCCS2)NO 72106566 HPYFCOMJDOTJLE-HNNXBMFYSA-N 444.623 0.945 30 1 ICEF Cc1ncnc(N2CCOCC2)c1C#Cc1cncc(NS(=O)(=O)c2cnn(C)c2)c1 143846010 LOTDHGZEDDVUCV-UHFFFAOYSA-N 439.501 0.951 30 1 ICEF CC(C)(CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N 84899137 MSPNDOMTQAOOGA-SMDDNHRTSA-N 427.431 0.897 30 1 ICEF CNC(=O)c1c(C(N)=O)nn2c1CCOc1ccc(C#C[C@@](C)(O)c3cc(C)on3)cc1-2 215758836 FFTYJKODXKEHTL-JOCHJYFZSA-N 435.440 0.821 30 1 ICEF CC(=O)OC[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(OC(C)=O)C(=O)CC[C@]1(C)O[C@@H]21 2356594757 HJLKAPIPLBHREM-MKVLEYQQSA-N 440.445 0.871 30 1 ICEF CN1C[C@@H](OC(=O)N2CCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 96308875 KSBCPHOBEZMZNM-FHWLQOOXSA-N 445.520 0.372 30 1 ICEF NC(=S)N/N=C1\C(=O)N(CCc2ccccc2)C(=O)[C@@H]1C(=O)NCCc1ccccc1 102932308 OLWWNXZUDMFEQE-AJHWWFRHSA-N 437.525 0.762 30 1 ICEF CCCOc1ccc(S(=O)(=O)N2C[C@@H](n3c(O)cn(C)c3=O)C[C@@H]2C(=O)NO)cc1 169716614 CFUZFFCLLPGACM-SWLSCSKDSA-N 440.478 0.191 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@H]12 2356660022 BTJHWHPMYLVAAD-IGXTVJKRSA-N 436.457 0.925 30 1 ICEF NCCC=CCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCCC(=O)O 2356847591 OXWYCIQWQCQHEE-UHFFFAOYSA-N 430.502 0.649 30 1 ICEF COC(=O)[C@@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCCS 26637112 VWZWCVVFBJDKPX-SJORKVTESA-N 439.603 0.870 30 1 ICEF C=C[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C 95547297 QRMSSNGYWMVNBN-CNBQIQBMSA-N 446.562 0.903 30 1 ICEF C[C@@H]1O[C@H]2C[C@H](O)[C@@]1(O)C1=C2C(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](C)O[C@@H](CC(=O)O)C3 100307821 GNTIHWMOJLHUNA-IIBSPHRFSA-N 446.408 0.533 30 1 ICEF in-vitro COC(=O)[C@@H]1C[C@H](C)O[C@]2(O[C@@H](CC(=O)O)CC3=C2C(=O)c2c(O)cccc2C3=O)[C@H]1O 2356553331 VYTUODJITOMMHN-RZRRQGCXSA-N 446.408 0.987 30 1 ICEF COc1cccc(CC(=NOS(O)(O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356868712 XEVHKZOOAPCTRS-HUGQBSPZSA-N 441.480 0.240 30 1 ICEF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCc4ccccc4)nc32)[C@H](O)[C@@H]1O 12405838 LNWHDDWAECOLJZ-RQXXJAGISA-N 436.472 0.148 30 1 ICEF O=C1Nc2ccc(S(=O)(=O)N(CCO)CCO)cc2/C1=C1/Nc2ccccc2C1=O 102920070 GSASWBNQMPMYKK-ZCXUNETKSA-N 429.454 0.634 30 1 ICEF C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@H](O)[C@@]3(O)O[C@H]2OC 2356498604 CWUBYYIFICODJA-IAOIBQODSA-N 436.501 0.919 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cc(C)ns4)C3=O)N1C[C@H]1N[C@H]12 43920041 RSCINICIWBFZRD-NWJBHFEISA-N 431.474 0.267 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cc(C)ns4)C3=O)N1C[C@H]1N[C@H]12 43920043 RSCINICIWBFZRD-GXRQPYKOSA-N 431.474 0.267 30 1 ICEF C=CCc1ccc(O[C@H]2O[C@@H]3[C@H](CCCO)OC#CC[C@@H](O)CC[C@@]2(O)[C@@H](O)[C@@H]3O)cc1 85592228 DFMYZYAPUYXWHK-VZOTZPJTSA-N 448.512 0.635 30 1 ICEF biogenic,in-vitro C=C[C@@H]1[C@H](OC(=O)CO)O[C@@H]2O[C@]34CCN[C@@H]5C[C@@H]1[C@@]2(C(=O)OC)[C@]53Nc1ccccc14 2356847765 OZJNTRHEJUGEMQ-PWWJUIICSA-N 442.468 0.638 30 1 ICEF COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95734464 KFBFJFZZVCOITQ-FCEWJHQRSA-N 447.532 0.529 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\Cc4ccco4)C3=O)N1C[C@@H]1[C@H]2N1C 100998858 OLWNCBBVWXGHKM-RNJZSICGSA-N 428.445 0.955 30 1 ICEF C=C1C(=O)O[C@@H]2C=C[C@@H]3O[C@@H]3C=C(C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12 2356333565 TVPJLKRPTAJTQO-YWVNEWBESA-N 448.424 0.542 30 1 ICEF COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95727821 UXJCMGNFVLEAIC-FTRWYGJKSA-N 438.546 0.931 30 1 ICEF C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@H](CC(=O)[C@@H]2C)[C@H]1C(C)=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356308367 PBKSUDBCJRZUBN-LVLHQWPBSA-N 426.506 0.121 30 1 ICEF O=C(O)CCCCCCCCC=CC(=O)N[C@@H]1C[C@@]2(O)C(=O)[C@@H]([C@@H]1O)[C@H](O)[C@H]1O[C@H]12 2356596152 GCOQLRRFBKJAPF-ZLFXOGBCSA-N 425.478 0.056 30 1 ICEF CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1 2356359279 HNAHXBLZLLGZRD-HIQPNHAWSA-N 446.548 0.305 30 1 ICEF C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 95727309 IETMJYNZSFQWMW-YLAKUSLOSA-N 446.548 0.054 30 1 ICEF C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(C)=C1C(=O)[C@H]3O[C@]3(C)[C@@H]12 103886381 QCLOIXSOULWMON-PKWJZOFCSA-N 432.425 0.553 30 1 ICEF CCC=C[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1F)[C@H]2O 2356814881 CMCMOKIZWKBEAS-DRXOMFRESA-N 449.431 0.142 30 1 ICEF CCOC(=O)C1=C(N/N=C(\C#N)C(N)=O)N=C2NNC(C)=C2[C@@H]1c1ccc(N(C)C)cc1 1857764502 OGMJGQGJDFYABD-HEOQCTJZSA-N 436.476 0.359 30 1 ICEF 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HXCIVAMLDUEYRY-UHFFFAOYSA-N 428.430 0.211 30 1 ICEF C=C1C(=O)O[C@H]2/C=C(/CO)[C@H]3O[C@H]3[C@H]3O[C@]3(C)C[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H]12 14970010 XUMWIQSSHLAZBI-OFQNCZSHSA-N 434.441 0.753 30 1 ICEF CCOC(=O)/C=c1/s/c(=C\c2ccc(C#N)cc2)c(=O)n1CC(=O)NCc1ccco1 33527719 UOAWINFZDMNICQ-WRUJMICBSA-N 437.477 0.863 30 1 ICEF Nc1nc(N/N=C/c2ccc3ccccc3c2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49110384 JQZPCJAGIGKCNN-GYDLBNSASA-N 435.444 0.619 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(O)c4)C3=O)N1C[C@H]1N[C@H]12 101336997 UFJKIIYWDWNGRE-PGDDNOQISA-N 426.429 0.208 30 1 ICEF C=C1C(=O)O[C@@H]2[C@H]3[C@@](C)(O)[C@@H](OC(C)=O)C[C@@H](O)[C@]3(C)C[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12 523041376 DOIJNDZIPAKYBW-NRRILQTJSA-N 438.473 0.647 30 1 ICEF biogenic CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1 3870354 ULDXUWXTVRRUND-SWLSCSKDSA-N 435.524 0.052 30 1 ICEF in-vivo CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccn4)C3=O)N1C[C@H]1N[C@@H]12 100973086 LYVLINMZQOELCD-YDACGWLXSA-N 426.429 0.002 30 1 ICEF CO[C@]12[C@@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCc4ccco4)C3=O)N1C[C@@H]1[C@H]2[N@]1C 1857627504 IBIOZNPEKDMJBW-NMBPPBKKSA-N 428.445 0.529 30 1 ICEF CCc1ncnc(N2CCN(CCCS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1 149264895 XRYDURZFHOWGKN-UHFFFAOYSA-N 428.562 0.973 30 1 ICEF COC1=C(Cc2ccccc2)C(=O)C2=C(C1=O)[C@H](COC(=N)O)[C@@]1(O)[C@@H]3[C@H](CN21)[N@@]3C 1857536095 ZTPCJZILHJRWCP-KLITZOLASA-N 425.441 0.361 30 1 ICEF CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@H](OS(=O)(=O)O)C(=O)NO 13587641 KWJWRCDEEFSKHE-AGIUHOORSA-N 438.499 0.819 30 1 ICEF C[C@@H]1O[C@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O)[C@@]1(O)[C@@H](C)O2 606576300 GNTIHWMOJLHUNA-XNWCDWOZSA-N 446.408 0.533 30 1 ICEF biogenic O=C(NO)[C@H]1Cc2nccnc2CN1S(=O)(=O)c1ccc(Oc2cnccn2)cc1 13472419 GPRFBZZZKWQSKA-MRXNPFEDSA-N 428.430 0.680 30 1 ICEF C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H]3O[C@@H]3[C@@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 33918330 XUMWIQSSHLAZBI-ATVLXRHRSA-N 434.441 0.753 30 1 ICEF CCCc1c(OC[C@@H](O)CN[C@H](CS)C(=O)NCC(=O)O)ccc(C(C)=O)c1O 27901627 UHECNLNKYCUOPV-SWLSCSKDSA-N 428.507 0.376 30 1 ICEF N#C[C@@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356629381 BYILEHCAHZEAIX-FNENDTDGSA-N 447.396 0.049 30 1 ICEF CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@](O)(CC#N)CO3)C1=O 219484623 AXFHXWDABCBJDA-SFTDATJTSA-N 438.465 0.347 30 1 ICEF COc1ccc(-c2c(C#N)c(O)n([C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1 17260976 GFJRFAJLSBWSEG-YKPDLDGBSA-N 445.453 0.315 30 1 ICEF COc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 29125314 ZHQSKAFGYMGVFQ-HOCLYGCPSA-N 435.485 0.137 30 1 ICEF N#Cc1nc(C(=O)NCCS(N)(=O)=O)c(O)c2c1ccc(=O)n2Cc1ccccc1 169710990 NMIVQXVCSFGLTO-UHFFFAOYSA-N 427.442 0.040 30 1 ICEF COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)c2c([S@@](C)=O)nc3ccccn23)n1 34292236 ALAPSEISJNALDJ-NDEPHWFRSA-N 440.463 0.594 30 1 ICEF C[C@@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1 70647101 YJRUVYZQSJVSCI-GNHMSDOPSA-N 446.408 0.838 30 1 ICEF in-vitro C=C(C(=O)OC)[C@@H]1[C@@H](OC(=O)C(=C)[C@@H](O)CO)C[C@@](C)(C(=C)O)[C@H](C(=C)CO)[C@H]1O 101599133 TWXCADQDVNDWNH-XSGPQKFSSA-N 426.462 0.160 30 1 ICEF NC(N)=NCCC[C@@H](NC(=O)OCCCCCn1cnc2c(S)ncnc21)C(=O)O 26733821 OILGALUUGYJGNR-LLVKDONJSA-N 438.514 0.518 30 1 ICEF Cc1cc(C)cc(N=C2N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCCN4CCOCC4)[C@H]3S2)c1 2356811359 BNRGRQABUAAMSB-LASHMREHSA-N 448.589 0.555 30 1 ICEF CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 169341926 QAOUTOTVCRWICO-MJAJIRGBSA-N 429.481 0.410 30 1 ICEF C=C[C@@H]1C[C@H](C)C[C@H](C)[C@@H]1c1c(O)ccn(O[C@@H]2C(C(=O)OC)=C[C@H](O)[C@H](O)[C@@H]2O)c1=O 2356410707 BHUFOFQGYXAGAC-UVUSITQWSA-N 449.500 0.499 30 1 ICEF CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCO)cc2)[C@H]1C(=O)NO 28571107 MLHIPHSANXGLHI-INIZCTEOSA-N 428.532 0.841 30 1 ICEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)S(C)(=O)=O 95701712 JELJHMZLDQOPAS-KHYOSLBOSA-N 435.546 0.955 30 1 ICEF NC(=S)N/N=C1\C(=O)N(CCc2ccccc2)C(=O)[C@H]1C(=O)NCCc1ccccc1 102932311 OLWWNXZUDMFEQE-ATAOFQGQSA-N 437.525 0.762 30 1 ICEF C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC 2356498607 CWUBYYIFICODJA-RWMNRMPASA-N 436.501 0.919 30 1 ICEF C=C1C[C@H](OC(C)=O)[C@]2(O)[C@H](CC2(C)C)C(CO)=C[C@@H](O)[C@H]1NC(=O)C=C(C)CCO 2356721229 YJZWSFHTFFGEOK-DFVPKCKXSA-N 437.533 0.748 30 1 ICEF N=C(N)NCCC[C@@H](C=O)NC(=O)CN(CCc1ccccc1)C(=O)[C@H]1CCCCN1 3807370 SUVFWJSLUFIAND-RBUKOAKNSA-N 430.553 0.147 30 1 ICEF C=CCNC(=S)N/N=C/c1ccc(OCc2ccc3c(c2)=[N+]([O-])C(C)(C)[N+]=3[O-])cc1 299839050 POBUUCDKSMKENF-YDZHTSKRSA-N 425.514 0.977 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(=CCO)CO)[C@H]12 2356413977 NGTKNGCMLMBFOQ-YNBFPDEDSA-N 436.457 0.736 30 1 ICEF C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@@H](O)[C@@]1(O)[C@@H](C)O2 2356753038 ONQCWTVJMHJRFM-TTYDCFMISA-N 444.392 0.504 30 1 ICEF N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C(=O)CCCc1ccccc1 26823015 NVLWADGZTNXXGD-ROUUACIJSA-N 429.521 0.516 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4cccs4)C3=O)N1C[C@H]1N[C@H]12 101374076 YOPKARJAZFUKEZ-XBHLMJSLSA-N 430.486 0.241 30 1 ICEF CC(=O)C1=C(O)[C@]2(O)[C@@H](C[C@H]3[C@@H](C(=O)c4c(O)cccc4[C@@]3(C)O)[C@H]2O)[C@H](N(C)C)C1=O 253733803 ZOFNMURYQZLKHZ-OSCHDZEXSA-N 445.468 0.054 30 1 ICEF CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@](O)(CC#N)CO3)C1=O 219496398 AXFHXWDABCBJDA-LEWJYISDSA-N 438.465 0.347 30 1 ICEF CNC1(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1 1857543843 ZJEGOONOBZYPCN-LJQANCHMSA-N 432.502 0.078 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(C)=C1[C@H](O)[C@@H]3O[C@]3(C)[C@H]12 2356444634 BVJAAFMKQFCEEI-OKJYFDPSSA-N 434.441 0.583 30 1 ICEF C=C1[C@H]2C[C@H](O)[C@@H]3[C@@]45CCCC(C)(C)[C@@H]4[C@H](OC(C)=O)[C@@](O)(O[C@@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O 2356418515 LFLIJTKINZDKGG-DAOFHLKBSA-N 438.517 0.711 30 1 ICEF C=CCOc1cc(F)c(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F 26748396 RBFLQDWHXMAJDL-FBMBYSTDSA-N 427.400 0.256 30 1 ICEF CS(=O)(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1 29038139 YZXVQIOBIKCYRB-IRXDYDNUSA-N 436.534 0.271 30 1 ICEF CC1(C)[C@@H]2CC=C(/C=N/Nc3nc(N)c4ncn([C@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)[C@H]1C2 49109609 QAOUTOTVCRWICO-XOZZLRLBSA-N 429.481 0.410 30 1 ICEF CC(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 95866921 STTVDCMJJILPBU-HWBMXIPRSA-N 439.556 0.914 30 1 ICEF COC1=C(CO)C(=O)c2c(cc(OC)c(CSC[C@@H](NC(C)=O)C(=O)O)c2O)C1=O 15215947 PGMKDNCWQLCJOK-GFCCVEGCSA-N 439.442 0.495 30 1 ICEF biogenic Cc1c2c(c(O)c3c(O)cccc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c1ccccc1)[C@@H]2O 2356702758 SLYDIPAXCVVRNY-BVCQXIBHSA-N 431.441 0.003 30 1 ICEF O=C1C=CC(=NC2=c3ccccc3=C(c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)NN2)C=C1 13122598 JUUINOQEMAMQIJ-UHFFFAOYSA-N 443.463 0.898 30 3 ICEF CCCCCCCc1nc(O)c2ncn([C@H]3O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]3O)c2n1 49774419 NECNNMKXVRMGRC-FTNXOLCNSA-N 446.397 0.773 30 1 ICEF CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95700429 IWSDCRFPQVKWDW-DICRZQGBSA-N 438.546 0.666 30 1 ICEF C=CCOCCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CCOCC=C)C(=O)[C@@H]2[C@H]31 101268652 LYPUKYVKCBVAFZ-JWYIDPQISA-N 440.496 0.656 30 1 ICEF CC1(C)C=C(/C(O)=N\C/C=C/c2cn([C@@H]3C[C@H](O)[C@H](CO)O3)c(=O)nc2O)C(C)(C)N1[O] 101477108 HGSSLMXKMVLADM-YLGZPNTESA-N 449.484 0.704 30 1 ICEF C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)C[C@H]1C(=O)O[C@@H]3C=C(C)[C@H]2[C@@H]31 169658490 YRBJVYDMJRCQJB-WYSMYXCXSA-N 434.441 0.836 30 1 ICEF C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1C[C@H](O)[C@@]3(O)[C@@H](C)O1 238759847 QBQXQYSJPWXZJL-GDQAULEISA-N 444.392 0.288 30 1 ICEF C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/COC(C)=O)C[C@]1(CO1)[C@H]1[C@@H]2[C@]2(C)O[C@@H]2[C@@H]1O 238779348 CENDVHAKXFHGQA-BMWDSYCXSA-N 434.441 0.443 30 1 ICEF CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ncc3ccccc3n1)c(=O)n2C 473249369 VRTOOOCTSFPNKK-UHFFFAOYSA-N 444.499 0.321 30 1 ICEF CCC=C[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@H]2O 2356702760 SLYDIPAXCVVRNY-DMSUYQCJSA-N 431.441 0.003 30 1 ICEF COC(=O)CO/N=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 169336502 OFKFQQUKWXDTLW-MLEOBCGLSA-N 439.471 0.205 30 1 ICEF C=C1C(=O)O[C@@H]2C=C[C@@H]3O[C@@H]3C=C(C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H]12 2356333563 TVPJLKRPTAJTQO-UFOJNUNRSA-N 448.424 0.542 30 1 ICEF C#CCO[C@@H]1CCN(C(=O)c2cccn2C)[C@@H](C(=O)N[C@H](Cc2ccccc2)C(N)=O)C1 2356476893 LOSKWCJGMOVWPR-SFHLNBCPSA-N 436.512 0.861 30 1 ICEF O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CC[C@@H]2CC[C@H](NC(=O)OCc3ccccc3)C(=O)N21 253637657 XIRMOFASBSHNNU-QAETUUGQSA-N 431.445 0.593 30 1 ICEF Cc1c(C#N)cccc1[C@@H]1CN2CCN(C(=O)Cc3cnc(-n4cnnn4)nc3)C[C@H]2CO1 1772593225 WIBNOJXGYWBTFR-ICSRJNTNSA-N 445.487 0.459 30 1 ICEF CCN1C[C@@]2(COC)C(=O)C=C[C@@]34[C@@H]5C[C@@H]6[C@H](O)[C@@H]5[C@@](O)(C[C@H]6OC)[C@@H]([C@@H](OC)[C@@H]23)[C@@H]14 2356600864 CODZZPSECBTZDT-DKJPHGRLSA-N 433.545 0.486 30 1 ICEF CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)NCC1COC1 219424427 ZEAVDKZVFBUHHK-UHFFFAOYSA-N 442.447 0.679 30 1 ICEF N#Cc1cc(Br)c2[nH]c(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2c1 587221983 XHFDRTJBIQFIGE-UWVGGRQHSA-N 438.238 0.501 30 1 ICEF CO/N=C(\C(=O)N[C@@H]1CN2CC(c3ccccc3)=C(C(=O)O)N2C1=O)c1csc(N)n1 28236559 AOSHDZPDBLMNIR-QXJBKAONSA-N 442.457 0.129 30 1 ICEF COc1cc(C#Cc2nn(C3CN(C(=O)C#CCO)C3)c3ncnc(N)c23)cc(OC)c1 222808491 STIRRQYBCBDBFK-UHFFFAOYSA-N 432.440 0.205 30 1 ICEF CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3cnc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O 653852955 VEPHYMOJMRXOMN-ASTMLSONSA-N 425.395 0.533 30 1 ICEF C[C]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@H]12 299888866 BBKVURWNDLQSHW-VIFLREKVSA-N 427.433 0.364 30 3 ICEF investigational C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)S(C)(=O)=O 95701715 JELJHMZLDQOPAS-QMTMVMCOSA-N 435.546 0.955 30 1 ICEF C=CCN1C(=O)[C@H]2[C@H](C(=O)NC)[C@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 104416114 ALTUWMIHRGZALH-KIRBEMFZSA-N 425.485 0.784 30 1 ICEF CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C)/C(=C/C(=O)OC)S[C@H]12)c1ccco1 28233565 XBYGLAILCRHDJI-ZAVXKURWSA-N 435.414 0.446 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(N)n[nH]c4c3)NC(=O)NC1=O)C2 96173703 JPSFKRZRXRUYJN-JOCHJYFZSA-N 430.424 0.739 30 1 ICEF C=CCNC(=S)N/N=C\c1ccccc1OCc1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-] 299839431 RQUUKMDDEJQUGE-QRVIBDJDSA-N 425.514 0.977 30 1 ICEF CC(C=C[C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)=CC(=O)CC1(C)C)=CC(=O)O 2356590283 IZIIGYFDADLHAJ-SCCGYHRYSA-N 426.462 0.074 30 1 ICEF CC(=O)NC[C@H](F)CCNC(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)O 2356793498 HHKLXKKHKRJGGK-OAHLLOKOSA-N 448.492 0.116 30 1 ICEF Nc1nc(N/N=C/c2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 12405504 JQZPCJAGIGKCNN-HNYHIVMBSA-N 435.444 0.619 30 1 ICEF CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C)c4O)[C@](C)(O)[C@@H]3C[C@@H]2[C@H](N)C1=O 100306287 VNOIAPLEVDWURG-FUWXVYQXSA-N 429.425 0.438 30 1 ICEF in-vitro C=C1[C@@H]2C[C@H](O)[C@H]3[C@@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@@](O)(O[C@@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O 101913595 LFLIJTKINZDKGG-OZSUYHPESA-N 438.517 0.711 30 1 ICEF CCCCCCCCCCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 43361911 SMMABDRMNGZYGX-SCFUHWHPSA-N 439.513 0.221 30 1 ICEF C/C(=N\N=C(N)N)c1ccc(CNC(=O)NCc2ccc(/C(C)=N/N=C(N)N)cc2)cc1 111469216 MBRYECLBKWEKPY-JOFLXYQRSA-N 436.524 0.681 30 1 ICEF COC[C@@](C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CCOCC3)n1CCO2 215742732 TWGZVSKDLPBNMV-QHCPKHFHSA-N 440.500 0.623 30 1 ICEF CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@](F)(CO)CO3)C1=O 219477949 ZIYSGYHSQUXYRP-PMACEKPBSA-N 431.445 0.403 30 1 ICEF C[C@@H](O)C(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H]([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O 255259941 PTPFNNBWQYPEKV-NBOQUOBGSA-N 440.533 0.116 30 1 ICEF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(CO[C@](O)(CCC(=O)O)C2)C(=O)[C@@]1(C)O 2356735065 UGUYPVZDRVCYAD-GQWLDOHISA-N 436.413 0.926 30 1 ICEF COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95715497 ZETNCTBQDFCLHB-YIOZNXECSA-N 433.505 0.139 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccccc4)C3=O)N1C[C@H]1N[C@H]12 101206690 JLAMMTGWYBGRRI-GJAXGBRVSA-N 438.484 0.222 30 1 ICEF COC[C@](C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CCOCC3)n1CCO2 215742774 TWGZVSKDLPBNMV-HSZRJFAPSA-N 440.500 0.623 30 1 ICEF CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N(C)[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O 45505973 ORDOVTSYJBQLJJ-CHZVKGAWSA-N 445.468 0.345 30 1 ICEF C[C@@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@H](O)[C@]3(O)[C@@H](C)O1 238760290 YJRUVYZQSJVSCI-NCJGMWIXSA-N 446.408 0.838 30 1 ICEF C=C[C@@](C)(O)CCC=C(C)C(=O)OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356627667 ROOOAGWFZPFECL-ZEXGJKEESA-N 438.473 0.785 30 1 ICEF COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCCS 26637117 VWZWCVVFBJDKPX-IRXDYDNUSA-N 439.603 0.870 30 1 ICEF COc1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O 59772921 QRLWURDRMWEQGI-BHHBZWDPSA-N 448.424 0.181 30 1 ICEF CN1CCN(c2nc(N3CCOCC3)c3cnn(CCCCCC(=O)NO)c3n2)CC1 1857570075 MYGFPXUZPJVHGL-UHFFFAOYSA-N 432.529 0.481 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(C)=O)C(C)=C1[C@H](O)[C@@H]3O[C@@]3(C)[C@H]12 2356444633 BVJAAFMKQFCEEI-GGNSZHBRSA-N 434.441 0.583 30 1 ICEF N#C[C@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 14502990 BYILEHCAHZEAIX-ATKPEJNWSA-N 447.396 0.049 30 1 ICEF biogenic,in-vitro CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccco4)C3=O)N1C[C@@H]1N[C@H]12 169309387 CHLQAFYPGKYCSD-RUMOHTDBSA-N 428.445 0.656 30 1 ICEF C=CCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O 26173105 VJPZGEVHZFUWOV-HOCLYGCPSA-N 431.449 0.725 30 1 ICEF C=CCN1[C@@H](C(=O)OC)CN(Cc2cn(Cc3ccc(F)cc3)nn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c1ccccc1)C(=O)N[C@H](C=O)CCC(N)=O 26159185 GJIWOTKGDFYMDH-FHWLQOOXSA-N 432.521 0.214 30 1 ICEF NCCCCNC(=O)C[C@@H]1CN[C@H](C(=O)N2CC[C@@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1 45259466 QQKFJAPYPOIWRW-RBAQFSTRSA-N 445.564 0.347 30 1 ICEF COc1cc(C(=O)C=Cc2ccc(O)cc2)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356598973 IOHGFLXNNQOTLM-OQEHDIDLSA-N 432.425 0.476 30 1 ICEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 14726223 MNYVBVCMMNPLJI-NFORMBNGSA-N 448.424 0.181 30 1 ICEF endogenous,in-man N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cc(F)cc(F)c2)C1 29125212 DLWWFJDWGMGDBA-GJZGRUSLSA-N 441.439 0.406 30 1 ICEF CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCc3cccs3)=C(C)C1=O)[C@@H]2COC(N)=O 169334533 DKOJDUZFYXNOAA-AROABOAQSA-N 431.470 0.668 30 1 ICEF CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)NC1(C)COC1 205798506 PMLAWUSSNMFBPT-UHFFFAOYSA-N 442.447 0.822 30 1 ICEF Cc1ccc(NC(=O)[C@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)c(C)c1 42963509 RIDKUVGSGZYIDG-DOTOQJQBSA-N 433.513 0.745 30 1 ICEF C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC 238775802 CWUBYYIFICODJA-XOHCARACSA-N 436.501 0.919 30 1 ICEF CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](C=O)CCCNC(=N)N 2356529502 IYHLXDNAMYSWRL-IKGGRYGDSA-N 426.562 0.303 30 1 ICEF C=C[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C 1857742909 QRMSSNGYWMVNBN-DIVKKLPDSA-N 446.562 0.903 30 1 ICEF CC(=O)O[C@@H]1[C@H]2[C@@H]3O[C@@H]3C(=O)[C@](C)(O)C[C@H](C)C(=O)C3=C4O[C@@]1(C)[C@H](C)C[C@]42OC3=O 2356341120 GSCABGMYOXXZMX-DYSMUXLLSA-N 434.441 0.609 30 1 ICEF C[C@]12CCC(=O)C3=C1[C@](O)(O[C@H]3O)C(=O)c1cc3c(O)ccc(OS(=O)(=O)O)c3cc12 2356631148 QTDYRFPLHKXDHZ-AQNXPRMDSA-N 448.405 0.878 30 1 ICEF CC1=CC2=C(CC3=C4C=C(C)OC=C4[C@H](O)[C@](C)(O)C3=O)C(=O)[C@@](C)(O)[C@@H](O)C2=CO1 2356720920 NUEAJZBUQLVGMV-MYDTUXCISA-N 428.437 0.995 30 1 ICEF CC(=O)OC[C@]12C[C@@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 14692942 OJBCMLLFVXXDGS-CXYPDTHQSA-N 440.489 0.237 30 1 ICEF endogenous,in-man Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 17210516 XJNBFEOSRVOEOE-YFZQLAKJSA-N 438.436 0.928 30 1 ICEF COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95715495 ZETNCTBQDFCLHB-RCJHGTSTSA-N 433.505 0.139 30 1 ICEF CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 95795354 MEZRSQVRRGLIAD-IMSXRSKXSA-N 425.529 0.668 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(F)cc4)C3=O)N1C[C@@H]1N[C@H]12 169322924 WYKIBPXVIFHISJ-ZPYPVQIUSA-N 428.420 0.641 30 1 ICEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1[C@H](OC(C)=O)[C@H]3O[C@@]3(C)[C@@]12O 238743037 WGZVUXQFHASBJA-NOZUZWHMSA-N 434.441 0.487 30 1 ICEF COc1ccc(NC2=C(C)C(=O)C3=C(C2=O)[C@H](COC(N)=O)[C@]2(OC)[C@@H]4N[C@@H]4CN32)cc1 100971215 XGDILERXDGUQSP-VQXITPLLSA-N 440.456 0.511 30 1 ICEF N#CCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)c1cccc(Cl)c1 299835475 WEAYHGLVOBHJAG-HKUYNNGSSA-N 428.876 0.857 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)COC(C)=O)[C@H](O)C(C)=C1C(=O)[C@@H]3O[C@]3(C)[C@H]12 2356706054 QCLOIXSOULWMON-WKQRLIGRSA-N 432.425 0.553 30 1 ICEF CCN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@H](O)[C@H]3C[C@H]12 2356697185 ACUHVLGCKCECIE-FSAMYWEHSA-N 444.440 0.002 30 1 ICEF CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCc3cccs3)=C(C)C1=O)[C@@H]2COC(N)=O 169334538 DKOJDUZFYXNOAA-IQINLRLBSA-N 431.470 0.668 30 1 ICEF N#Cc1cc2nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c2cc1C(F)(F)F 587221987 XHZKRIMMCRCNMZ-NXEZZACHSA-N 427.339 0.757 30 1 ICEF N#Cc1cc2c(cc1Cl)SC(N/N=c1\cc[nH]cc1S(N)(=O)=O)=NS2(=O)=O 49803756 CECJQYUBCZWVCE-UHFFFAOYSA-N 444.907 0.443 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(OC)nc3OC)NC(=O)NC1=O)C2 96173697 GUOOARDVBFVSBV-JOCHJYFZSA-N 436.424 0.693 30 1 ICEF CS(=O)(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 586940164 LRQJLLGSVNLHGA-UHFFFAOYSA-N 447.498 0.433 30 1 ICEF C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)OC(=Cc2ccc(O)c(O)c2)C3=O)[C@H](O)[C@H](O)[C@H]1O 2356539590 SMAKMLPEIWBYJR-YKVYGBHWSA-N 432.381 0.626 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C4=C(Nc5ccccc5SC4)C3=O)N1C[C@@H]1N[C@@H]12 136667323 ZESYXDDXOKXPEL-UZAAVYRPSA-N 440.481 0.588 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@H](C(=O)Nc2ccc(F)c(F)c2)C1 169727367 LAIYNFNDJADVDG-DOMZBBRYSA-N 441.439 0.406 30 1 ICEF N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCn3cc(C(F)(F)F)nc3C2)C(=O)N1 64553764 AYVUWXKLZDSRKI-AVGNSLFASA-N 438.410 0.653 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4ccco4)C3=O)N1C[C@@H]1[C@H]2N1C 138350851 IBIOZNPEKDMJBW-SVNZOWPUSA-N 428.445 0.115 30 1 ICEF N/C(=N\C(=O)CCCCC(=O)/N=C(\N)NCCCc1cnc[nH]1)NCCCc1c[nH]cn1 95552563 RDIRTKGXGDOIAE-UHFFFAOYSA-N 444.544 0.120 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C[C@]1(CO1)[C@@H]1[C@H](O)[C@@H]3O[C@@]3(C)[C@@H]12 2356625154 CENDVHAKXFHGQA-SJJSNVEISA-N 434.441 0.443 30 1 ICEF N#CCNC(=O)[C@@H](CC(=O)Nc1cccc(C(N)=O)c1)CS(=O)(=O)Cc1ccccc1 82064831 BCXVGUOBUSPIJI-KRWDZBQOSA-N 442.497 0.985 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@@H](C(=O)Nc2cc(F)cc(F)c2)C1 169727379 DLWWFJDWGMGDBA-HUUCEWRRSA-N 441.439 0.406 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCOC(C)=O)CO)C[C@]1(C)[C@H](O)CC[C@@H](C=O)[C@@H]21 2356706573 MBXJTNWCNHRTMO-ZRIUAFCFSA-N 436.457 0.474 30 1 ICEF CC(C=CC(O)=C1C(=O)CNC1=O)=C[C@H](C)[C@@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@]32CO)[C@H]1C 2356761157 LYJKREGDQDJIDC-RLSHROLPSA-N 433.457 0.485 30 1 ICEF COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@H]1[C@H]2C[C@H]35 169693189 SQRIXNSYQKKNBG-FOCCYJLDSA-N 441.440 0.123 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12 2356671394 XUMWIQSSHLAZBI-TYNFCZEMSA-N 434.441 0.753 30 1 ICEF CC=C(C)C(=O)O[C@@H]1C[C@@H]2O[C@]23[C@H](OC(C)=O)[C@]2(C[C@]3(C)[C@@H]1C)C(=O)O[C@H](O)[C@@]2(C)O 2356596474 IRSGLSHNRLNRSY-FEGSTRTOSA-N 438.473 0.996 30 1 ICEF CN[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@H]3OC(=O)C[C@@H]3O[C@@H]2C)O[C@H](C)[C@@H]1O 2356797350 NVDVGEYHDRXWNO-CDNLKJNWSA-N 443.452 0.969 30 1 ICEF CC(=O)OC[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(OC(C)=O)C(=O)CC[C@@]1(C)O[C@@H]21 2356594756 HJLKAPIPLBHREM-IZMKVACMSA-N 440.445 0.871 30 1 ICEF C=C1C(=O)O[C@@H]2C[C@H](CO)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@H]12 2356617774 QPBUKUPRAWUHCJ-RUZWAKMDSA-N 438.473 0.862 30 1 ICEF COc1ccc(-c2c(C#N)c(N)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1 17260851 POBZZJDAVXKLIA-XUXOIFHUSA-N 444.469 0.191 30 1 ICEF C=CC[C@@H]1C=C[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(CC)C(=O)[C@H]4CC[C@@H]23)[C@@H](CO)O1 102845595 KKNNYOHVDNQCAE-DBJIPCMJSA-N 448.516 0.392 30 1 ICEF CC(=O)OC[C@H]1O[C@@H](O[C@@]2(C#N)C=CCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 169644401 OTGMFSSRZWAHBG-NADOGSGZSA-N 439.417 0.698 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4cccs4)C3=O)N1C[C@@H]1N[C@H]12 299805785 DKOJDUZFYXNOAA-DBHUXMBNSA-N 431.470 0.668 30 1 ICEF CC1=CC2=C(CC3=C4C=C(C)OC=C4[C@@H](O)[C@](C)(O)C3=O)C(=O)[C@@](C)(O)[C@@H](O)C2=CO1 2356720919 NUEAJZBUQLVGMV-KAOXLYBCSA-N 428.437 0.995 30 1 ICEF Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N)[C@@H]1C2 56875121 KMAMVYDEYKZRFY-LLVYKECFSA-N 432.816 0.506 30 1 ICEF in-vitro COC(=O)C1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3cccc(C#N)c3)[C@H]2O)CC1 2356808954 ALNMORRKCYGSRI-NUABRCLCSA-N 430.461 0.418 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@@H]1N[C@@H]12 38144775 BUTUCRPJIYGXMX-YDBSYXHISA-N 426.429 0.869 30 1 ICEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1 59773676 MNYVBVCMMNPLJI-PBANOIGDSA-N 448.424 0.181 30 1 ICEF in-man COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC(N)=O)cc3)NC(=O)NC1=O)C2 64560748 CIMXKGKYBNXAKQ-HSZRJFAPSA-N 432.436 0.309 30 1 ICEF COC(=O)C[C@@H]1OCC=C2CN3CC[C@@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@H]35 169693188 SQRIXNSYQKKNBG-BVGYDQIWSA-N 441.440 0.123 30 1 ICEF C[C@H](O)CC[C@H](O)[C@]1(O)CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C 2356446783 FDZMMHBSHLOAOA-LGBPZFPVSA-N 438.561 0.828 30 1 ICEF CCOC(=O)C[C@@H](C(=O)OCC)N1CN/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1 103173301 OFQKWRPKDPTWDV-NSHDSACASA-N 448.889 0.851 30 1 ICEF CS[C@]12CC3=CC=C[C@H](O)[C@@H]3N1C(=O)[C@]1(SC)C[C@@H]3C(=O)C=C[C@H](O)[C@H]3N1C2=O 2356844359 NUAHASFAPHZEMJ-JJGBLWKDSA-N 434.539 0.294 30 1 ICEF CN(CC(=O)Nc1ccc(CC#N)cc1)C[C@@H](O)Cn1c(=O)c2ccccc2n(C)c1=O 169330670 WHIZZTHOELNPND-GOSISDBHSA-N 435.484 0.698 30 1 ICEF CC(C=C[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)=CC(=O)CC1(C)C)=CC(=O)O 2356590280 IZIIGYFDADLHAJ-BHLZUEMWSA-N 426.462 0.074 30 1 ICEF CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@H](O)[C@@H](O)[C@H](O)CO)N1[C@@H]2c1ccc(Cl)cc1 45287480 IUVQYDGKKPIYST-NRSFXHEJSA-N 448.907 0.688 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(Cl)cnc3N)NC(=O)NC1=O)C2 167631294 VEGCFYBYHUBMBE-HXUWFJFHSA-N 425.832 0.912 30 1 ICEF CO[C@@H]1C(O)=C(C(C)=O)C(=O)[C@H]2OC3=C(C[C@@]21C(=O)O)C(=O)c1cccc(O)c1C3=O 2356715771 QTNYXLDKSIZDHH-SBHAEUEKSA-N 428.349 0.884 30 1 ICEF CCN1CCC[C@@H]1C/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@H]3N[C@H]3[C@]1(OC)[C@H]2COC(N)=O 101521853 BWJVJBZBNOOMMT-SIUMOOLMSA-N 445.520 0.304 30 1 ICEF COC(=O)C[C@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@H]1[C@H]2C[C@H]35 195422442 HTUFSRWDMKKSCW-CXIROEEZSA-N 441.440 0.964 30 1 ICEF Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 254194340 XJNBFEOSRVOEOE-AIDNLNPPSA-N 438.436 0.928 30 1 ICEF CCC=C[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1F)[C@@H]2O 2356814879 CMCMOKIZWKBEAS-CACNVAKVSA-N 449.431 0.142 30 1 ICEF CC(C)(O)C#CC#Cc1ccc2c(c1)CN(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C2=O 1857573264 ADZPIXYXMCPJLG-OAQYLSRUSA-N 432.498 0.467 30 1 ICEF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1C(=O)C=Cc1ccc(O)cc1 2356445997 VMXQTEKZPPIWMS-KMKNWIINSA-N 448.424 0.181 30 1 ICEF OC[C@H]1O[C@@H](Oc2ccc(C=CCC#Cc3ccc(O)c(O)c3)cc2O)[C@@H](O)[C@H](O)[C@H]1O 2356614498 XHAZYUUVRIGQQU-ISBRNDMJSA-N 444.436 0.437 30 1 ICEF Cc1cc(C)[n+](CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)c(C)c1 13804361 HNQLGUZRARVHEQ-UHFFFAOYSA-O 447.946 0.486 30 1 ICEF Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1 254194344 XJNBFEOSRVOEOE-YPSHPOCOSA-N 438.436 0.928 30 1 ICEF CSCC[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NCCS)C(=O)O 26641449 KRBTUDHWPUQLNH-HZPDHXFCSA-N 425.576 0.782 30 1 ICEF CN1CCN(c2ccc(C(=O)NC(=O)NCCCCCC(=O)NO)cc2[N+](=O)[O-])CC1 49046174 KWMBXUBLZNWNEQ-UHFFFAOYSA-N 436.469 0.852 30 1 ICEF C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)OC(=Cc2ccc(O)c(O)c2)C3=O)[C@H](O)[C@H](O)[C@@H]1O 2356539589 SMAKMLPEIWBYJR-SOMYAYGNSA-N 432.381 0.626 30 1 ICEF C[C@@H]1OC(=O)c2c(O)cc(NC[C@H](O)CO)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C 1857743616 PDMAFXNVMCEWOP-FWFDZRECSA-N 435.473 0.603 30 1 ICEF CO/N=C(\C(=O)N[C@@H]1CN2CC(c3cccs3)=C(C(=O)O)N2C1=O)c1csc(N)n1 28235538 YHWRQVNDJQVLNP-MHALDIQRSA-N 448.486 0.191 30 1 ICEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1 586940461 SKHXBZLXSXHYAU-UHFFFAOYSA-N 429.849 0.949 30 1 ICEF C[C@@H]1O[C@H]2CC(=O)O[C@@H]2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O)[C@]1(O)[C@H](C)O2 83921071 ONQCWTVJMHJRFM-NYVINGCLSA-N 444.392 0.504 30 1 ICEF in-vitro C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2ncc(C#C[C@@H](C)O)cc2C1=O 95727312 IETMJYNZSFQWMW-YZLZLFLDSA-N 446.548 0.054 30 1 ICEF CC(=O)OC[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC(=O)[C@](C)(OC(C)=O)C[C@H](OC(C)=O)[C@H]21 238732589 HJLKAPIPLBHREM-JEPMJSOJSA-N 440.445 0.871 30 1 ICEF C[C@@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@H](O)[C@]3(O)[C@@H](C)O1 238770503 YJRUVYZQSJVSCI-PTAVWWEDSA-N 446.408 0.838 30 1 ICEF C[C@@H]1O[C@@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@@H]2C[C@H](O)[C@]1(O)[C@H](C)O2 100307827 GNTIHWMOJLHUNA-GEVTVNDPSA-N 446.408 0.533 30 1 ICEF in-vitro CN(C)CCNC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2 205800286 QGDAPNFFTZJRBT-UHFFFAOYSA-N 443.479 0.594 30 1 ICEF NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccc(O)cc2)=N/O[C@H]2CCCCO2)s1 1857589651 XSVGNRBBSBDVQQ-XMOVILSBSA-N 441.491 0.972 30 1 ICEF CO[C@@]12[C@@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCc4ccco4)C3=O)N1C[C@@H]1[C@H]2[N@]1C 1857627502 IBIOZNPEKDMJBW-ARYWZYPFSA-N 428.445 0.529 30 1 ICEF C=C[C@@H]1C[C@H](C)C[C@H](C)[C@H]1c1c(O)ccn(O[C@@H]2C(C(=O)OC)=C[C@@H](O)[C@@H](O)[C@H]2O)c1=O 1772649211 BHUFOFQGYXAGAC-QMUCRNDTSA-N 449.500 0.499 30 1 ICEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)S(C)(=O)=O 95701710 JELJHMZLDQOPAS-SPYBWZPUSA-N 435.546 0.955 30 1 ICEF C=CCc1ccc(O[C@@H]2O[C@H]([C@H](O)CCCO)[C@@]3(O)CC[C@H](CCO)[C@@]2(O)[C@H]3O)cc1 2356426860 JMNAGINVTANUSU-RQIIVBANSA-N 438.517 0.268 30 1 ICEF COC(=O)[C@@H]1C[C@H](C)O[C@]2(O[C@@H](CC(=O)O)CC3=C2C(=O)c2c(O)cccc2C3=O)[C@@H]1O 2356553332 VYTUODJITOMMHN-XHUAPRDUSA-N 446.408 0.987 30 1 ICEF CC(C)Nc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13475059 YLEPHVZVZULFSJ-VACFCZKPSA-N 439.472 0.343 30 1 ICEF N#Cc1c(-c2ccc(Br)cc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12 73158568 HRVQNJFBXOUJCP-PDOBJIDASA-N 446.261 0.926 30 1 ICEF CS(=O)(=O)N1CCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)CC1 219318594 YKWPCSVFBUCYCD-CLWJZODNSA-N 449.552 0.599 30 1 ICEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 238740615 MNYVBVCMMNPLJI-QUWQEDETSA-N 448.424 0.181 30 1 ICEF endogenous,in-man COCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3cc(OC)cc(OC)c3)S[C@@H]12 2356832894 JWZRPTNXAVIZIW-XAJHFOFHSA-N 425.507 0.269 30 1 ICEF CCSC1=C(OC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@H](C#N)N3[C@H]2CO)N4C)C1=O 43683577 CWSQNKOXLQQHIV-QBEQGLCCSA-N 447.513 0.160 30 1 ICEF CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=O 28011285 SLXZORFWQCQUER-ULQDDVLXSA-N 427.546 0.200 30 1 ICEF CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4S[C@@H]3C[C@@H]12 59354222 BHTSCECBAGLWDN-FNQLORMGSA-N 432.454 0.423 30 1 ICEF CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95700433 IWSDCRFPQVKWDW-KSVNGYGVSA-N 438.546 0.666 30 1 ICEF O=C(NO)[C@@H](CO)O[C@@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1 653693921 PLLPDUZTERUWMZ-XZOQPEGZSA-N 440.496 0.835 30 1 ICEF COc1cc(C=CC(=O)c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2O)ccc1O 2356419697 AXNUIICZMQNJJB-TWGBQZSLSA-N 448.424 0.181 30 1 ICEF CSCCCCCC/C(=N\S(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238770042 AAZGRNWNQZKDOW-BXLHIMNRSA-N 433.570 0.034 30 1 ICEF O=C1C=C(c2ccc(O)cc2)Cc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)c21 2356511795 OYJCWTROZCNWAA-AFDQJQDHSA-N 430.409 0.141 30 1 ICEF CCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O 84596698 WUNBYYXZRQCINK-LSCFUAHRSA-N 444.514 0.048 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@@H](O)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12 238749434 CENDVHAKXFHGQA-YHSZQXQNSA-N 434.441 0.443 30 1 ICEF N=C1NC(=CCCNC(=O)c2cc(Br)c[nH]2)C(=NCCS(=O)(=O)O)N1 2356667422 LNXKWPZOZYRZCB-UHFFFAOYSA-N 433.288 0.195 30 1 ICEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1 59773679 MNYVBVCMMNPLJI-ZFJJARPWSA-N 448.424 0.181 30 1 ICEF in-man CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccn4)C3=O)N1C[C@@H]1N[C@H]12 253664157 LYVLINMZQOELCD-ZMGZOTOVSA-N 426.429 0.002 30 1 ICEF C=CCOC(=O)N[C@H]1[C@@H](N(CC2=CC[C@@H](C(=C)C)CC2)OC)O[C@H](CO)[C@@H](O)[C@@H]1O 299834800 VOIWCFUUXSQVGX-PJBUMPDVSA-N 426.510 0.872 30 1 ICEF C=C[C@@H]1[C@H](OC(=O)CO)O[C@@H]2O[C@]34CCN[C@@H]5C[C@@H]1[C@]2(C(=O)OC)[C@@]53Nc1ccccc14 2356847763 OZJNTRHEJUGEMQ-ALYAKILUSA-N 442.468 0.638 30 1 ICEF CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)NC2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 13656360 YWDQHUUPEMUKJY-IGMHASDESA-N 437.452 0.683 30 3 ICEF NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1cc(O)cc(C(=O)O)c1 34892322 AZKMWSZOGOJTPW-IAGOWNOFSA-N 445.497 0.722 30 1 ICEF Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C(C=CC(=O)O)OC[C@]2(O)C1=O 2356636555 LWCGOZWCCPTHDS-NHCUHLMSSA-N 430.365 0.686 30 1 ICEF CCN1C[C@]23O[C@H]2C[C@H](O)[C@@]24[C@@H]3C[C@@H]([C@@H]12)[C@@]1(OC(C)=O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC 95909265 ILGAPGCSXYBIJK-KTNVHQDHSA-N 449.544 0.332 30 1 ICEF biogenic,in-vitro CC(=O)C1=C(O)[C@]2(O)[C@@H](C[C@H]3[C@H](C(=O)c4c(O)cccc4[C@@]3(C)O)[C@H]2O)[C@H](N(C)C)C1=O 194953226 ZOFNMURYQZLKHZ-LRIDRBIVSA-N 445.468 0.054 30 1 ICEF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@]23O[C@@H]2[C@H](O)[C@](C)(O)[C@@H]3[C@@H]2OC(=O)[C@@H](C)[C@H]12 2356385565 QLUMLFDCNGPCGF-CZCNIPNTSA-N 438.473 0.647 30 1 ICEF CCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 73165824 ARNJOWGQCWLQCV-DHKZEPAASA-N 436.542 0.628 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)c4c(=O)[nH][nH]c4c3)NC(=O)NC1=O)C2 143532256 NKSBXHIDWFDHKE-JOCHJYFZSA-N 449.398 0.590 30 1 ICEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1 586940393 OSCDKFAGHWPPOW-UHFFFAOYSA-N 440.441 0.360 30 1 ICEF CN1C(SCC(=O)NCc2ccc3c(c2)OCO3)=NN/C1=C1\C=c2ccccc2=CC1=O 104024817 UYMOIDALKBDNBW-XLNRJJMWSA-N 448.504 0.626 30 3 ICEF C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12 238748163 ASMHVEGKRVKAPP-QJYFQJJASA-N 436.457 0.782 30 1 ICEF COc1ccc(C2=CC(=O)c3c(cc(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c3O)C2)cc1 2356499139 UMZFQCHAQFPSIV-YHCGKGPRSA-N 444.436 0.444 30 1 ICEF Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 254194342 XJNBFEOSRVOEOE-DLBZZEGUSA-N 438.436 0.928 30 1 ICEF NS(=O)(=O)CCON=c1[nH]onc1C(=NO)Nc1ccc(F)c(Br)c1 1911573022 NSPMXQZNEZDKOC-UHFFFAOYSA-N 439.223 0.273 30 1 ICEF COc1ccccc1CC[S@+](C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 28258582 HWRJYNORXPWIQG-BUKUGMGQSA-N 448.525 0.459 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1C[C@@H]1N[C@H]12 169322677 FYYFLQLTGIRCFH-SYMVNUJHSA-N 449.467 0.984 30 1 ICEF COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@@H]1[C@H]2C[C@@H]35 261169695 SQRIXNSYQKKNBG-GNOOKZNTSA-N 441.440 0.123 30 3 ICEF CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2 33650248 OJBCMLLFVXXDGS-QDSVCGCGSA-N 440.489 0.237 30 1 ICEF CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCc3ccccn3)=C(C)C1=O)[C@@H]2COC(N)=O 169337672 LYVLINMZQOELCD-YMPJLZLPSA-N 426.429 0.002 30 1 ICEF C=C1[C@H](O)[C@]23[C@H](O)[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC 2356418890 ZXTOBFVGAFEONZ-XPSJPELKSA-N 438.517 0.711 30 1 ICEF CC(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1 13526033 YCFQWMPXIGAQCJ-GJZGRUSLSA-N 428.518 0.804 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 53074451 BUTUCRPJIYGXMX-SKVLZSBVSA-N 426.429 0.869 30 1 ICEF CC[C@H](C)[C@H](NC(=O)[C@@H](O)CCc1ccc(O)cc1)C(=O)N[C@H](C=O)CCCNC(=N)N 299830459 NBAMZGXDVSQHTA-CBVHJVASSA-N 449.552 0.164 30 1 ICEF CC1(C)[C@H]2CC=C(/C=N/Nc3nc(N)c4ncn([C@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)[C@@H]1C2 49109607 QAOUTOTVCRWICO-QNZJFBCLSA-N 429.481 0.410 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 53074455 BUTUCRPJIYGXMX-PGDDNOQISA-N 426.429 0.869 30 1 ICEF CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 257502848 OJBCMLLFVXXDGS-ZBLQLSNZSA-N 440.489 0.237 30 1 ICEF endogenous,in-man O=C[C@H](CC(=O)O)NC(=O)[C@H]1CC[C@H]2CC[C@@H](NC(=O)OCc3ccccc3)C(=O)N21 27073167 XIRMOFASBSHNNU-YLFCFFPRSA-N 431.445 0.593 30 1 ICEF CC[C@H]1[C@H]2[C@@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC(=O)[C@@]23O)O[C@@]12OC(=O)[C@H](C)[C@H]2O 70454854 SWPOVYVXDQCLSS-NOCJDDMUSA-N 435.473 0.480 30 1 ICEF biogenic,in-vitro C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 169299894 ALTUWMIHRGZALH-DKWUNVIMSA-N 425.485 0.784 30 1 ICEF CC(C)Nc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13475060 YLEPHVZVZULFSJ-KSHOWADASA-N 439.472 0.343 30 1 ICEF NCCCCNC(=O)C[C@H]1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1 45259476 QQKFJAPYPOIWRW-WBKMXMRLSA-N 445.564 0.347 30 1 ICEF COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O2 95734514 ZLBUSWVWPMDVDO-RLFYNMQTSA-N 439.534 0.191 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccc4)C3=O)N1C[C@H]1N[C@@H]12 101166690 IQIWIPWLKJCYNJ-HMJGNGCJSA-N 425.441 0.607 30 1 ICEF C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1CNCC 26749640 HFMGNLAYWGTTSD-JCKAFQEPSA-N 448.516 0.087 30 1 ICEF N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)NCc2ccccc2F)CC1 49033383 HTFIUMLOJYFBJU-QGZVFWFLSA-N 434.541 0.507 30 1 ICEF COc1ccc([C@H]2CC(=O)c3c(O)cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc3O2)cc1 95486127 DMPZEZRVMODILP-XUKPLFAISA-N 448.424 0.129 30 1 ICEF biogenic,in-vitro O=C(NO)[C@H](CCCNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1 40429524 JCIYJOANUUNJFK-INIZCTEOSA-N 427.504 0.598 30 1 ICEF O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1 45258513 JRJYBZYDJRBFTK-FHWLQOOXSA-N 428.489 0.997 30 1 ICEF C=C1C(=O)O[C@@H]2C=C[C@@H]3O[C@@H]3C=C(C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12 2356333560 TVPJLKRPTAJTQO-RQQQSIITSA-N 448.424 0.542 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(=CCO)CO)[C@@H]12 2356413968 NGTKNGCMLMBFOQ-MRBCGUHKSA-N 436.457 0.736 30 1 ICEF C[C@](O)(c1cn[nH]n1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO 96914694 ZXTPMSOMYAKCSC-OFNKIYASSA-N 444.451 0.302 30 1 ICEF O=C(NO)[C@@H]1O[C@@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)[C@@H](O)[C@H]1O 653699267 SFDCRXIFPVMDIK-GSPCLOLRSA-N 438.480 0.586 30 1 ICEF COC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C 66100500 JXCRHSGFXSYTOX-HOTGVXAUSA-N 432.481 0.409 30 1 ICEF COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95715490 ZETNCTBQDFCLHB-YKTARERQSA-N 433.505 0.139 30 1 ICEF COc1ccc2cc(N(C)C(=O)C3=NO[C@H]4C=C[C@@H]5O[C@@H]5[C@@]4(O)C3)c(=O)oc2c1OC 1772627327 HCRFJNRQTRIBSK-YAUSHBINSA-N 428.397 0.986 30 1 ICEF COc1ccc2c(c1O)N1C(=O)C=C3OC[C@@H]4O[C@@]45CN(C)CC[C@@]24C(=O)C[C@H]5[C@@]3(O)[C@@H]14 2356726040 VQQKCFDLXMMIIY-HGKGJMIVSA-N 440.452 0.075 30 1 ICEF C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O 238782713 ROOOAGWFZPFECL-MCCJTZMISA-N 438.473 0.785 30 1 ICEF COc1ccc2c(c1O)N1C(=O)C=C3OC[C@H]4O[C@@]45CN(C)CC[C@@]24C(=O)C[C@@]5(O)[C@H]3[C@H]14 2356574051 LNUMWHDLOYWNQE-OFRRJZGVSA-N 440.452 0.075 30 1 ICEF CC(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)CN4CCOCC4)CC(=O)N3[C@H]2CO)cc1 95866923 STTVDCMJJILPBU-SLSDLSHTSA-N 439.556 0.914 30 1 ICEF C=C[C@@H]1C[C@H](C)C[C@H](C)[C@@H]1c1c(O)ccn(O[C@@H]2C(C(=O)OC)=C[C@H](O)[C@@H](O)[C@H]2O)c1=O 2356410706 BHUFOFQGYXAGAC-CIQDLBRZSA-N 449.500 0.499 30 1 ICEF C[C@@H]1OC(=O)c2c(O)cc(OC[C@@H](O)CO)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C 169331965 ONVZKBCMEQYVSA-SSHVZGQLSA-N 436.457 0.570 30 1 ICEF COc1cc(O)cc(O)c1C(=O)C=Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356766336 XFTTZTFVVSTHCE-KMKNWIINSA-N 448.424 0.181 30 1 ICEF CCCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356868605 XDRONYWVTYLXRW-GAUGTXIDSA-N 445.556 0.793 30 1 ICEF C=C[C@@]1(C)C[C@@H](O)[C@@H]2[C@H](C)C(=O)C[C@H]2[C@H]1C(C)=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356308366 PBKSUDBCJRZUBN-DQXRSKQRSA-N 426.506 0.121 30 1 ICEF Nc1nc(N/N=C/c2cccc3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 12405503 BUYDXKBPOOYHPY-HNYHIVMBSA-N 435.444 0.619 30 1 ICEF CONc1nc(C#Cc2ccc(C(C)=O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 34800881 MPFGTODTMYCUJG-HAXDFEGKSA-N 439.428 0.014 30 1 ICEF in-vivo CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccn4)C3=O)N1C[C@@H]1N[C@H]12 169337673 LYVLINMZQOELCD-ZPYPVQIUSA-N 426.429 0.002 30 1 ICEF O=C(O)C[C@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@H]1[C@H]2C[C@H]35 195332409 XUFZCDNDAPCEKP-NCRLWNEZSA-N 427.413 0.875 30 1 ICEF COC(=O)C[C@@H]1OCC=C2CN3CC[C@@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@H]1[C@H]2C[C@H]35 169693187 SQRIXNSYQKKNBG-NDRBOHDJSA-N 441.440 0.123 30 1 ICEF O=S1(=O)CCc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(N3CCOCC3)c2C1 222051461 LWKDMMVWCMZMDE-KEBDBYFISA-N 431.474 0.959 30 1 ICEF C=CCN1[C@H](C(=O)OC)CN(Cc2cn(Cc3ccc(C)cc3)nn2)CCS1(=O)=O 96019593 IHWLSJTZLKMOLM-IBGZPJMESA-N 433.534 0.810 30 3 ICEF CCC[C@H]1O[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)=CC3=O 238743675 VUCLOMKZKFWQMS-BYQPGVNMSA-N 434.441 0.302 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1C[C@@H]1N[C@H]12 253633249 FYYFLQLTGIRCFH-VRJXVRQYSA-N 449.467 0.984 30 1 ICEF CN(C)/C=N/S(=O)(=O)Oc1ccc(C(=O)c2ccc(OS(N)(=O)=O)cc2)cc1 473136405 QYMXQEBIAUISEO-WOJGMQOQSA-N 427.460 0.713 30 1 ICEF COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(CC[N+](=O)[O-])n2)[C@@H]1O 27208375 GRONBRIALWUHIF-MOPGFXCFSA-N 445.432 0.330 30 1 ICEF CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@H]23)cc1 95866917 STTVDCMJJILPBU-RQTOMXEWSA-N 439.556 0.914 30 1 ICEF N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cn3)C[C@]2(O)CO)cc1F 1857542743 FXSPGILSUUJZOG-RDJZCZTQSA-N 427.841 0.921 30 1 ICEF C=CCC(=O)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@@H](c1ccccc1)CN2 82210149 WEHQGCNZTQNRNA-QGZVFWFLSA-N 425.489 0.872 30 1 ICEF N#Cc1cc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1C(F)(F)F 587218870 LWFQMDFAASDXGI-VHSXEESVSA-N 427.339 0.757 30 1 ICEF CCOC(=O)C#Cc1c(C(=O)OCC)nnn1[C@H]1C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1 1772625016 MVPALHOEULNHJI-ARFHVFGLSA-N 437.405 0.152 30 1 ICEF Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C(C=CC(=O)O)OC[C@@]2(O)C1=O 2356636556 LWCGOZWCCPTHDS-RTWAWAEBSA-N 430.365 0.686 30 1 ICEF CC(=O)O[C@H]1[C@@H]2C(=O)C(=O)O[C@@H]2[C@@]2(O)C(C)=CC(=O)C2=C(C)[C@H]1CC(=O)[C@]1(C)O[C@@H]1C 2356788418 WZPRWXFYWQCCJT-ZQUTUBGRSA-N 432.425 0.372 30 1 ICEF N#Cc1cc2nc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c2cc1C(F)(F)F 587221989 XHZKRIMMCRCNMZ-UWVGGRQHSA-N 427.339 0.757 30 1 ICEF C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(=CC)CO)[C@H]12 2356386265 ASMHVEGKRVKAPP-RVPNRMHJSA-N 436.457 0.782 30 1 ICEF COC(=O)[C@@H]1C[C@H](C)O[C@]2(O[C@H](CC(=O)O)CC3=C2C(=O)c2c(O)cccc2C3=O)[C@H]1O 2356553330 VYTUODJITOMMHN-MTCAKJCFSA-N 446.408 0.987 30 1 ICEF CO/N=C(\C(=O)N[C@H]1CN2CC(c3cccs3)=C(C(=O)O)N2C1=O)c1csc(N)n1 28235543 YHWRQVNDJQVLNP-DKIWAFKASA-N 448.486 0.191 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(F)cc4)C3=O)N1C[C@H]1N[C@H]12 299804797 WYKIBPXVIFHISJ-RQPRICHHSA-N 428.420 0.641 30 1 ICEF C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@H](OC(=O)C(=CC)CO)[C@@H]12 2356664748 HBDNBUUSZXFTAB-GUKYZWFRSA-N 438.473 0.816 30 1 ICEF CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(F)cc4)nc31)[C@H](O)[C@@H]2O 84723277 BOPCWLMOUKGQSO-QKWCYAJMSA-N 436.447 0.436 30 1 ICEF COc1ccc(-c2c(C#N)c(O)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1 254130731 GFJRFAJLSBWSEG-LXJHJBAVSA-N 445.453 0.315 30 1 ICEF CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1 2356359280 HNAHXBLZLLGZRD-KLZOMIPJSA-N 446.548 0.305 30 1 ICEF C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H](CCO)C[C@H](CC)CO)cc1 2356474033 ZZQWGYFIVPCKEK-JWFYHXPESA-N 440.533 0.778 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@@H](C(=O)Nc2ccc(F)c(F)c2)C1 42963773 LAIYNFNDJADVDG-SWLSCSKDSA-N 441.439 0.406 30 1 ICEF COC(=O)c1ccccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O 73157370 ZETDVOQUJTZDDA-MPESAESLSA-N 432.864 0.413 30 1 ICEF COc1ccc2c(c1O)N1C(=O)C[C@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@@H]5[C@@H]3[C@H]14 238758935 PVYMRWMCZVLLGM-QFFKGOSHSA-N 426.469 0.835 30 1 ICEF COc1cc(O)c(C(=O)C=Cc2ccccc2O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356725305 DBDVNEPYCHFXLY-KMKNWIINSA-N 448.424 0.181 30 1 ICEF O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NCCc1ccccc1)NO 103232970 NWDGFYIDKSNNQH-ROUUACIJSA-N 432.521 0.955 30 1 ICEF C[C@@](CCN1Cc2cc(C#CC#CC3(CN)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O 1857571847 WXFGKBFHLHPDBW-LJQANCHMSA-N 432.502 0.064 30 1 ICEF C=C1C[C@H](OC(C)=O)[C@]2(O)[C@H](CC2(C)C)C(CO)=C[C@H](O)[C@H]1NC(=O)C=C(C)CCO 2356721230 YJZWSFHTFFGEOK-HKMYBGPVSA-N 437.533 0.748 30 1 ICEF O=C1C=C/C(=C\NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C(O)=C1O 13122352 IBVQYRZNKJBYIK-ZHACJKMWSA-N 438.418 0.883 30 3 ICEF CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@@]2(C)[C@@]12CO2 257502846 OJBCMLLFVXXDGS-ISNSMSHQSA-N 440.489 0.237 30 1 ICEF endogenous,in-man COc1ccc([C@H](CCO)NC(=O)C2(N)CCN(c3ncnc(N)c3C#N)CC2)cc1 1772597965 JPNGWFYHHPMRKI-KRWDZBQOSA-N 425.493 0.477 30 1 ICEF C[C@@H]1O[C@](O)(C2=CC(=O)c3cc4c(c(O)c3C2=O)[C@H](C)O[C@@H]2CC(=O)O[C@H]42)C[C@H](O)C1=O 2356308829 BTCHUIFKFXDUOX-SJZWEQOYSA-N 444.392 0.573 30 1 ICEF OC[C@H]1O[C@@H](Oc2ccc(C#CCC=Cc3ccc(O)c(O)c3)cc2O)[C@@H](O)[C@H](O)[C@H]1O 2356597765 UETUONGUDAJZRS-ISBRNDMJSA-N 444.436 0.437 30 1 ICEF Nc1nc(N/N=C/c2cccc3ccccc23)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49110246 BUYDXKBPOOYHPY-GYDLBNSASA-N 435.444 0.619 30 1 ICEF COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95735139 KFBFJFZZVCOITQ-GJYPPUQNSA-N 447.532 0.529 30 1 ICEF COc1cc2c(cc1OC)[C@@]13CCNC[C@@]45O[C@@H]4CO[C@@H]4CC(=O)N2[C@H]1[C@H]4[C@H]5CC3=O 238744558 MUZDJEBALWQQOO-WSUJZMCRSA-N 426.469 0.795 30 1 ICEF CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32CO)[C@@H]1C 238773740 LYJKREGDQDJIDC-HDGDQUOTSA-N 433.457 0.485 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1C[C@H]1N[C@H]12 100658246 HNTGDFCASLOZEZ-PGDDNOQISA-N 426.429 0.208 30 1 ICEF C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)C[C@H](O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356454269 FTKRGTFJMHVBEO-CFPNMRMMSA-N 446.493 0.271 30 1 ICEF Cc1ccc(C#Cc2ccc(S(=O)(=O)NC[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)s2)cc1 1857582245 KDFBOMSJNUERQT-XXLQSDOLSA-N 437.539 0.605 30 1 ICEF N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(S(=O)(=O)O)cc1 36176125 JVPNJNUDXQTRKL-UHFFFAOYSA-N 441.901 0.609 30 1 ICEF C=C(C)[C@H]1C[C@]23O[C@]4(O[C@H]4[C@@]2(C(=O)OC)O3)[C@H](C(=C)C)[C@@H]2OC(=O)/C(=C/[C@@H]1O)[C@H]2OC 39034301 UQFOGFMWZFILOP-SYTQHDKCSA-N 434.441 0.766 30 1 ICEF CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 14692944 OJBCMLLFVXXDGS-LDTJSULDSA-N 440.489 0.237 30 1 ICEF endogenous,in-man CCOC(=O)C1=C(N/N=C(\C#N)C(N)=O)N=C2NNC(C)=C2[C@H]1c1ccc(N(C)C)cc1 1857764503 OGMJGQGJDFYABD-JOBSNELWSA-N 436.476 0.359 30 1 ICEF COc1cc(C=CC(=O)c2ccc(O)cc2O)ccc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c1cc2c3c(c1)O[C@H]([C@@H](CO)O[C@@H](C=O)n1cnc4c(N)ncnc41)[C@@H](C2)C3=O 587431142 IONBHIXWNSTDAC-KTMFAHBVSA-N 425.401 0.308 30 1 ICEF CC(=O)O[C@H]1[C@H](O)[C@]23COC(=O)C2=CC[C@@H]2[C@H]3[C@@](C)(CC(=O)[C@]23C(=O)O[C@@H]2O[C@@H]23)[C@H]1C 2356497737 XQKHILOUKZHAPW-CSFRQIOOSA-N 432.425 0.282 30 1 ICEF CCN[C@@H]1[C@H]2C[C@@H]3[C@@H]4O[C@@H]4C[C@H](OC(C)=O)[C@]31[C@@H]1C[C@H]3[C@H](OC)C[C@]2(O)[C@@]1(O)[C@@H]3OC 2356688464 AYAQENIAQZYPNY-ZIWHUKRSSA-N 437.533 0.235 30 1 ICEF N#CCNC(=O)[C@H](CS(=O)(=O)Cc1ccc(C(=O)O)cc1)NC(=O)c1ccccc1 82064823 FACQLFWRKLXDRG-KRWDZBQOSA-N 429.454 0.738 30 1 ICEF COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95727836 UXJCMGNFVLEAIC-TWOQFEAHSA-N 438.546 0.931 30 1 ICEF C=C[C@](C)(O)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 238777797 ROOOAGWFZPFECL-FMKOLLEESA-N 438.473 0.785 30 1 ICEF CCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O 43352694 JUWBVSDLGGZQQH-SOUVJXGZSA-N 445.513 0.848 30 1 ICEF CN[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@H]3OC(=O)C[C@@H]3O[C@@H]2C)O[C@H](C)[C@H]1O 2356797352 NVDVGEYHDRXWNO-FSZPZBTHSA-N 443.452 0.969 30 1 ICEF C#CCNC(=O)C[C@@H]1O[C@H](CNCc2ccc(S(C)(=O)=O)cc2)[C@H]2OC(C)(C)O[C@H]12 2356843829 NPWBZZZCXQZOEO-ONCXSQPRSA-N 436.530 0.607 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\Cc4ccco4)C3=O)N1C[C@@H]1[C@H]2N1C 100998855 OLWNCBBVWXGHKM-CJPSPEDESA-N 428.445 0.955 30 1 ICEF C=CCOCCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@H]3C(=O)N(CCOCC=C)C(=O)[C@H]43)[C@H]2C1=O 169301380 LYPUKYVKCBVAFZ-SBGOSRAVSA-N 440.496 0.656 30 1 ICEF CC(=O)O[C@@H]1[C@H](CC(=O)[C@]2(C)O[C@@H]2C)C(C)=C2C(=O)C=C(C)[C@]2(O)[C@@H]2OC(=O)C(=O)[C@H]12 2356788416 WZPRWXFYWQCCJT-MLZJZHKTSA-N 432.425 0.372 30 1 ICEF NCCCCNC(=O)C[C@@H]1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1 45259469 QQKFJAPYPOIWRW-SAJDGTNDSA-N 445.564 0.347 30 1 ICEF CN1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1 103240549 WVOCVZMVWVIUTD-GUDVDZBRSA-N 444.557 0.801 30 1 ICEF Nc1nc(N/N=C/c2ccc3ncccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857558532 BYMKGFLXFZSJRJ-SNIPAVBPSA-N 436.432 0.014 30 1 ICEF CC(=O)OC[C@H]1O[C@@H](O[C@@]2(C#N)C=CCC2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356617049 OTGMFSSRZWAHBG-XUFBONQXSA-N 439.417 0.698 30 1 ICEF CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCOCC1)C(=O)[C@@]1(C)CO1 40940520 GPUNEORQKPNEDC-MZLICYQSSA-N 445.560 0.935 30 1 ICEF CCOC(=O)c1ncccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O 82158335 QHFADNVGSWSLRO-CUBALJKWSA-N 447.879 0.198 30 1 ICEF COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95727832 UXJCMGNFVLEAIC-YRNRMSPPSA-N 438.546 0.931 30 1 ICEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1 169636361 MNYVBVCMMNPLJI-QYYFNWJBSA-N 448.424 0.181 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@@H](C(=O)Nc2ccc(Cl)cc2)C1 169727377 MVEYUWCKAGQITF-HUUCEWRRSA-N 439.904 0.782 30 1 ICEF C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)C[C@H](O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356454271 FTKRGTFJMHVBEO-JYRPSPSOSA-N 446.493 0.271 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(C#N)cc4)C3=O)N1C[C@H]1N[C@H]12 100966418 ZJKWFGPZIJSMJJ-GTUCUNSHSA-N 435.440 0.374 30 1 ICEF COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)C[C@H]2C(=O)NO)cc1 13804731 CCVGKLVIMFBNBM-KRWDZBQOSA-N 440.522 0.872 30 1 ICEF N=C(N)NCCC[C@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C(=O)CCCc1ccccc1 26823010 NVLWADGZTNXXGD-MSOLQXFVSA-N 429.521 0.516 30 1 ICEF CCCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 95795357 MEZRSQVRRGLIAD-AWRGLXIESA-N 425.529 0.668 30 1 ICEF CC(=O)O[C@@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@]12C 27552801 WATWLDKGADRFCJ-PVBJVTONSA-N 426.506 0.733 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(=CCO)CO)[C@H]12 2356413975 NGTKNGCMLMBFOQ-XAUGGJLPSA-N 436.457 0.736 30 1 ICEF CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@H]23)cc1 95866916 STTVDCMJJILPBU-TZBSWOFLSA-N 439.556 0.914 30 1 ICEF O=C1C=C(c2ccc(O)cc2)Cc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c21 2356511800 OYJCWTROZCNWAA-ZVTWKCCJSA-N 430.409 0.141 30 1 ICEF COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 61922048 ZETNCTBQDFCLHB-PASDCYSWSA-N 433.505 0.139 30 3 ICEF N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1 49090044 OASDCJSRYNEVPG-MRXNPFEDSA-N 446.533 0.419 30 1 ICEF N#Cc1c(C(=O)NCCN(CCO)C[C@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12 29563122 ROOWAJNIDKVBME-HNNXBMFYSA-N 441.448 0.001 30 1 ICEF N[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](CS)C(=O)O)Cc1ccccc1 40407131 AJOZKVQUUGUUPJ-CEXWTWQISA-N 444.557 0.966 30 1 ICEF CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O 169345652 JUWBVSDLGGZQQH-KFWWJZLASA-N 445.513 0.848 30 1 ICEF CC(=O)C1=C(O)[C@@]2(O)[C@H](O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]2[C@H](N(C)C)C1=O 194953212 ZOFNMURYQZLKHZ-OGNDTELLSA-N 445.468 0.054 30 1 ICEF CN(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1 95798099 BUGGIOUNYRRLMX-FBLLAGFSSA-N 432.524 0.735 30 1 ICEF C=C1C(=O)O[C@H]2/C=C(/CO)[C@@H]3O[C@@H]3[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 238752962 XUMWIQSSHLAZBI-PIHUPUGOSA-N 434.441 0.753 30 1 ICEF CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=O 28011280 SLXZORFWQCQUER-BBWFWOEESA-N 427.546 0.200 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4cccs4)C3=O)N1C[C@H]1N[C@H]12 299805786 DKOJDUZFYXNOAA-YTFZCUSUSA-N 431.470 0.668 30 1 ICEF C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@H](COC(=O)C[C@@H](O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356454270 FTKRGTFJMHVBEO-CYYMDDIUSA-N 446.493 0.271 30 1 ICEF C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H]3O[C@@H]3[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12 4098060 RPCAPUZHOOCZMO-ALPYKIIRSA-N 434.441 0.753 30 1 ICEF biogenic,in-vitro C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)S(C)(=O)=O 95701713 JELJHMZLDQOPAS-YZVOILCLSA-N 435.546 0.955 30 1 ICEF Cc1cc(O)cc(O)c1C(=O)O[C@@]1(C)C(=O)C=C2C=C(C=CC(=O)O)OC[C@]2(O)C1=O 2356636554 LWCGOZWCCPTHDS-LEWJYISDSA-N 430.365 0.686 30 1 ICEF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](NN2C(=O)c3ccccc3C2=O)[C@@H]1C=O 103180175 GXWYGSHMALEUBV-FHWLQOOXSA-N 435.436 0.740 30 1 ICEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc4c(cc3[nH]2)OCCO4)cc1 586940632 YUANZAOFIHBSFY-UHFFFAOYSA-N 427.442 0.800 30 1 ICEF C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@@H](O)[C@@]3(O)O[C@@H]2OC 2356498602 CWUBYYIFICODJA-GJCJBNNPSA-N 436.501 0.919 30 1 ICEF CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCC)C[C@@H]2C(=O)NO)cc1 28528041 CYIOQNVVHKTYRH-GOSISDBHSA-N 437.518 0.986 30 1 ICEF COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(NC[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O)C2=O 1857655358 ZBPLMCRWGHELIU-GGSCQDKMSA-N 432.429 0.575 30 1 ICEF CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1 2356359278 HNAHXBLZLLGZRD-DNAYYTTFSA-N 446.548 0.305 30 1 ICEF CC(=O)C1=C(O)[C@]2(O)C(=O)C3=C(O)c4c(ccc(C)c4O)[C@](C)(O)[C@@H]3C[C@H]2[C@@H](N)C1=O 2356684624 VNOIAPLEVDWURG-WHFLJPFOSA-N 429.425 0.438 30 1 ICEF CC(C)(CO)CNC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2 13470465 ZOVGOJSKGVLAJH-UHFFFAOYSA-N 445.501 0.851 30 1 ICEF COC(=O)C1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3cccc(C#N)c3)[C@@H]2O)CC1 2356808952 ALNMORRKCYGSRI-JGLNRKDHSA-N 430.461 0.418 30 1 ICEF N#Cc1cc(Br)c2[nH]c(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)nc2c1 587221982 XHFDRTJBIQFIGE-NXEZZACHSA-N 438.238 0.501 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)c(C)s4)C3=O)N1C[C@H]1N[C@H]12 43422827 RKUOPJHLLZRLRA-PHTBAIEYSA-N 445.501 0.576 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4ccccc4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 100805593 QZSARQOGDMVYTP-YDBSYXHISA-N 442.497 0.121 30 1 ICEF CCN1CC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)C1 1857544665 MTAWDDBMNGWDNS-OAQYLSRUSA-N 446.529 0.277 30 1 ICEF CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCCS)C(=O)O 26641446 KRBTUDHWPUQLNH-HOTGVXAUSA-N 425.576 0.782 30 1 ICEF COc1cc2c3c(c1)O[C@H]([C@H](O[C@H](C=O)CO)n1cnc4c(N)ncnc41)[C@@H](C2)C3=O 587431577 KMHVWPBKZPGVKZ-FAZKBEDESA-N 425.401 0.308 30 1 ICEF Cc1cccc(C#Cc2ccc(S(=O)(=O)NC[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)s2)c1 1857552946 YDHMHTQQGBWVTQ-XXLQSDOLSA-N 437.539 0.605 30 1 ICEF C=C[C@](C)(O)CCC=C(C)C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356627664 ROOOAGWFZPFECL-HBDZGWBTSA-N 438.473 0.785 30 1 ICEF CCSCC/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@@H]3[C@@H](N3C)[C@@]1(OC)[C@H]2COC(N)=O 100808390 LORCHINVPJRENV-MAVKBBLNSA-N 436.534 0.915 30 1 ICEF CCCN([C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1)S(C)(=O)=O 13835726 CPBPQYOAJUZJNL-SWLSCSKDSA-N 435.524 0.004 30 1 ICEF CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCC)C[C@H]2C(=O)NO)cc1 28528042 CYIOQNVVHKTYRH-SFHVURJKSA-N 437.518 0.986 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC(N)=O)cc3)CC(=O)NC1=O)C2 96173806 ZUMAZVRTHWYIRN-XMMPIXPASA-N 431.448 0.763 30 1 ICEF CCSCC/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@@H]3[C@@H](N3C)[C@]1(OC)[C@H]2COC(N)=O 100808388 LORCHINVPJRENV-BTJBJCGMSA-N 436.534 0.915 30 1 ICEF C[C@](O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CCOCC3)n1CCO2)CF 205806587 VJTVQSLUWTVSPJ-QFIPXVFZSA-N 428.464 0.946 30 1 ICEF NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C=O 472866728 LKXMNSKLVUAOEW-PCCBWWKXSA-N 448.479 0.496 30 1 ICEF CN(C)C(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 586940645 YXAVHKWOXOCSOG-UHFFFAOYSA-N 440.485 0.731 30 1 ICEF COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c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c4ccccc4)C3=O)N1C[C@H]1N[C@H]12 58542846 IQIWIPWLKJCYNJ-UOSAEHAVSA-N 425.441 0.607 30 1 ICEF C[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O/C(=C\c2ccc(O)c(O)c2)C3=O)[C@@H](O)[C@@H](O)[C@H]1O 139375563 SMAKMLPEIWBYJR-KONSHEATSA-N 432.381 0.626 30 1 ICEF CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccccc4OC)nc31)[C@H](O)[C@@H]2O 299864780 MTXXZWXHVQXLMU-VYYPKGNMSA-N 448.483 0.305 30 1 ICEF CSCC[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O 40898060 VBKKXTBNAIMPDT-ILXRZTDVSA-N 428.580 0.477 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)c(C)s4)C3=O)N1C[C@H]1N[C@H]12 43422828 RKUOPJHLLZRLRA-ZVBGTCENSA-N 445.501 0.576 30 1 ICEF C=C1C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(COC(C)=O)CC[C@@H]1O 2356571657 XTKAUQABQDSSRP-YHDCXSKOSA-N 436.457 0.496 30 1 ICEF C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 13478613 CJAYLWPHCVWFTG-ZWWNWMABSA-N 439.472 0.429 30 3 ICEF CC[C@H](C)C(=O)O[C@@H]1C[C@]2(CO)O[C@@H]2C=C[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C21 2356382875 QSIRXVCYRWDSQH-JRGWSVGCSA-N 436.457 0.977 30 1 ICEF C=C(C(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](C=O)CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12)[C@H](O)COC(C)=O 32297053 OTNZRRSVYLOHOL-XXSXWNRTSA-N 436.457 0.472 30 1 ICEF biogenic N#C[C@@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 33834742 BYILEHCAHZEAIX-IHGRRFEYSA-N 447.396 0.049 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4C[C@@H]4c4ccccc4)C3=O)N1C[C@H]1N[C@H]12 49589571 KXTAYPOOSXGBIR-JQXJAZFMSA-N 436.468 0.447 30 1 ICEF CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95700430 IWSDCRFPQVKWDW-NLDJYOPPSA-N 438.546 0.666 30 1 ICEF O=C(Nc1cc(C2CCNCC2)ccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O 96168631 IVIBSXDLKKQASQ-KGLIPLIRSA-N 425.467 0.490 30 1 ICEF N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCC(=O)N2CCOCC2)cc1 1772642960 RKUPUMBIQSFXAA-QGZVFWFLSA-N 438.488 0.545 30 1 ICEF CN1CCC(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)(C(=O)O)CC1 14960808 FZTVROFZUALKQE-UHFFFAOYSA-N 440.913 0.620 30 1 ICEF Nc1nc(O)c2nc(CNc3ccc(C(=O)NCCCCC(=O)NO)cc3)cnc2n1 299857548 FLBKQTSHSCEGFM-UHFFFAOYSA-N 426.437 0.725 30 1 ICEF N=C(N)NCCCC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(N)=O 95582138 QSBNBKADDGUXQE-ROUUACIJSA-N 442.520 0.517 30 1 ICEF CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95700431 IWSDCRFPQVKWDW-ASKKUZCQSA-N 438.546 0.666 30 1 ICEF COC(=O)Cc1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1 167651815 BNKHRAPZEMJCHK-XMMPIXPASA-N 447.447 0.996 30 1 ICEF CN(CC(=O)Nc1ccc(CC#N)cc1)C[C@H](O)Cn1c(=O)c2ccccc2n(C)c1=O 169330671 WHIZZTHOELNPND-SFHVURJKSA-N 435.484 0.698 30 1 ICEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)/C=C/C(=O)OC)CC[C@]3(O)[C@H]1C5 169361983 XLYMJHMHPGOKHV-NIJYKUFISA-N 440.496 0.946 30 1 ICEF C=CCOC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N(CC1=CC[C@@H](C(=C)C)CC1)OC 299834796 VOIWCFUUXSQVGX-BZIXAJQCSA-N 426.510 0.872 30 1 ICEF CC(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)[C@H](O)c1nc2ccccc2s1 27306334 HMLVQZAFUCKYOV-VYDXJSESSA-N 432.550 0.879 30 1 ICEF COC(=O)[C@H]1C[C@H](C)O[C@@]2(O[C@@H](CC(=O)O)CC3=C2C(=O)c2c(O)cccc2C3=O)[C@H]1O 238732569 VYTUODJITOMMHN-NWSHKYRXSA-N 446.408 0.987 30 1 ICEF CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=O 28011295 SLXZORFWQCQUER-YESZJQIVSA-N 427.546 0.200 30 1 ICEF CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2 85849727 OJBCMLLFVXXDGS-JFKZCFSASA-N 440.489 0.237 30 1 ICEF in-man O=C1C(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21 95486354 GVBAYGTWKOUQCU-UCKNYWNBSA-N 432.381 0.115 30 1 ICEF biogenic,in-vitro CCN1C(=O)[C@]2(O)CC[C@H](OC)[C@@]34C5=C[C@H]([C@@H](OC)CC(=O)[C@@H](C[C@@H]23)[C@H]14)[C@H](OC)C5=O 103948530 AOVUIWLWSHKUTR-JTFZVMMVSA-N 433.501 0.508 30 1 ICEF C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12[C@@H]([C@H](O)[C@@]3(O)O[C@H]1OC)C(C)(C)CC[C@H]2OC(C)=O 2356564398 NFFBZRSGDIZVNS-KIXYCFDDSA-N 436.501 0.919 30 1 ICEF CO[C@@H]1C(O)=C(C(C)=O)C(=O)[C@@H]2OC3=C(C[C@@]12C(=O)O)C(=O)c1cccc(O)c1C3=O 2356715773 QTNYXLDKSIZDHH-SVFBPWRDSA-N 428.349 0.884 30 1 ICEF C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 95727287 IETMJYNZSFQWMW-NHAYFPRASA-N 446.548 0.054 30 1 ICEF C=C(CO)C(=O)O[C@@H]1C2=C(C)[C@H]3C[C@@]4(CO)C(=O)O[C@H]5CC[C@H](C)[C@]1(C)[C@@]5(O)C[C@@]24O3 169668298 QTBXZBWUXXOZOV-LFOJYBOHSA-N 434.485 0.780 30 1 ICEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1 586940474 TUARHNANHDLOLI-UHFFFAOYSA-N 431.405 0.867 30 1 ICEF COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)C[C@@H]2C(=O)NO)cc1 13804728 CCVGKLVIMFBNBM-QGZVFWFLSA-N 440.522 0.872 30 1 ICEF C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)N2CCCC2)C1 27523345 QRUHATKTTXZGEA-GOEBONIOSA-N 436.582 0.614 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4cccs4)C3=O)N1C[C@H]1N[C@@H]12 100960087 DKOJDUZFYXNOAA-SMCRDINYSA-N 431.470 0.668 30 1 ICEF CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NCCNS(C)(=O)=O 1772649974 MMBAVGYEYRIAFQ-UHFFFAOYSA-N 442.505 0.786 30 1 ICEF C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@@H]12 31165870 QCLOIXSOULWMON-ZGZZNBEZSA-N 432.425 0.553 30 1 ICEF COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@]1(O[C@@H](O)C[C@@H]1C)[C@]2(C)C=O 238784706 BKVDLKMFIMONNH-ZJXPOWAISA-N 436.457 0.950 30 1 ICEF COc1cc2c3c(c1)O[C@H]([C@H](CO)O[C@H](C=O)n1cnc4c(N)ncnc41)[C@@H](C2)C3=O 587431144 IONBHIXWNSTDAC-NASWQRNTSA-N 425.401 0.308 30 1 ICEF CC[C@@H](O)/C=C\[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O 238787558 GZAYJWNDYQINEI-ACZNPMAKSA-N 431.441 0.003 30 1 ICEF C=C1C(=O)O[C@@H]2[C@H]3[C@@](C)(O)[C@@H](OC(C)=O)C[C@@H](O)[C@]3(C)C[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12 523041378 DOIJNDZIPAKYBW-XNBDADDFSA-N 438.473 0.647 30 1 ICEF biogenic CC(C)(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N 84588938 RTJBUCJGWJKOCL-SMDDNHRTSA-N 427.431 0.897 30 1 ICEF CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2 85849731 OJBCMLLFVXXDGS-WAHUGWBMSA-N 440.489 0.237 30 1 ICEF in-man CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95700420 IWSDCRFPQVKWDW-ULMVMLMRSA-N 438.546 0.666 30 1 ICEF COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O2 95734612 ZLBUSWVWPMDVDO-MPGHIAIKSA-N 439.534 0.191 30 1 ICEF COC(=O)c1cccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c12 586940532 WMCRYEGFQONBCP-UHFFFAOYSA-N 427.442 0.816 30 1 ICEF CN1CCN(CCCCn2c(O)cn(/N=C3\CCOc4ccc(C(N)=O)cc43)c2=O)CC1 169721365 SGUPDGNXFUXPGW-HKOYGPOVSA-N 442.520 0.517 30 1 ICEF CC(=O)O[C@@H]1[C@@H](O)C/C(C)=C\[C@H]2OC(=O)[C@@]3(C)O[C@@]23[C@H](O)[C@@H]2[C@H](C)C(=O)C[C@@H](O)[C@@]12C 255200542 BOHWVMVEKIPKCE-OCKADKDFSA-N 438.473 0.035 30 1 ICEF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccc(O)cc1 13864277 CHAFUQVXOKHDCA-APWZRJJASA-N 429.473 0.929 30 1 ICEF O=C(CCCCCCn1ncc2c(N3CCOCC3)nc(N3CCOCC3)nc21)NO 1857582763 WMOJWVDPCDOGQS-UHFFFAOYSA-N 433.513 0.955 30 1 ICEF COCCn1nc(N[C@@H]2c3cc(C#N)ccc3OC(COC)(COC)[C@H]2O)ccc1=O 27209275 XUXGOQASSAKFQQ-UXHICEINSA-N 430.461 0.699 30 1 ICEF CC(=O)C1=C(O)[C@@]2(O)[C@H](O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]2[C@H](N(C)C)C1=O 194953239 ZOFNMURYQZLKHZ-GVJHCCNESA-N 445.468 0.054 30 1 ICEF N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 653793146 AYHIDVGSVLGGDL-AAEUAGOBSA-N 429.296 0.486 30 1 ICEF CN1C(=O)C(C(=O)C[C@H](NC(CO)(CO)CO)c2cccs2)=C(O)[C@H]2C=CC=C[C@@H]21 4261476 KQNVDUIXBVWEJJ-KKUMJFAQSA-N 434.514 0.449 30 1 ICEF biogenic Cc1c2c(c(O)c3c(O)cccc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c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O)[C@@]1(O)[C@H](C)O2 2356753040 ONQCWTVJMHJRFM-WSWSCVATSA-N 444.392 0.504 30 1 ICEF CCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O 43352698 JUWBVSDLGGZQQH-RRFJBIMHSA-N 445.513 0.848 30 1 ICEF C=C(C(=O)OC)[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C[C@@]2(C)[C@H](C(=O)CC[C@H]2O)[C@@H]1O 2356317857 WTHXAFPDZHTOOX-FVMNLGMYSA-N 438.473 0.864 30 1 ICEF C/C(=N\NC(=N)N)c1cc(NC(=O)CCCCCNC(=N)N)cc(/C(C)=N/NC(=N)N)c1 66259695 IXXQQNRFKZTEFJ-VBNCLUCLSA-N 444.548 0.083 30 1 ICEF CCN1CCC[C@H]1C/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@H]3N[C@H]3[C@@]1(OC)[C@H]2COC(N)=O 195328854 BWJVJBZBNOOMMT-RVOVIHNISA-N 445.520 0.304 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)C[C@]1(C)[C@H](O)C[C@H](OC(C)=O)[C@](C)(O)[C@@H]21 2356287179 DOIJNDZIPAKYBW-CLZZEUARSA-N 438.473 0.647 30 1 ICEF COCC(=O)N1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)Cc2ccccc21 1490492 PLYLMXDSDZFWLJ-GOSISDBHSA-N 449.485 0.753 30 1 ICEF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(/C=N\N=C(N)N)cc3nc2-1 29474172 RNMVVEBMTLNISC-GTMNDQSHSA-N 432.440 0.687 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(CSc4cccs4)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 100802528 NDZQYTFEMGIFRF-ITEYQGMCSA-N 448.526 0.183 30 1 ICEF C=C1C(=O)O[C@H]2C=C(COC(C)=O)[C@@H](O)CC=C(C)C[C@@H](OC(=O)C(=C)[C@@H](O)CO)[C@H]12 2356608487 QRNAVEXUOBHGDT-KNJMJIDISA-N 436.457 0.496 30 1 ICEF CCSC1=C(OC)C(=O)C2=C(C1=O)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)O)[C@H]([C@@H]1C2)N3C 43683280 UCPAYXLGVTZITI-TXLQLUPRSA-N 447.513 0.160 30 1 ICEF N#Cc1ccc(NC(=O)CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1 49032222 AWFQOVKIRYDOSH-GOSISDBHSA-N 427.534 0.562 30 1 ICEF COC(=O)C1=CC2(C[C@H](C[C@@H]3CC4(C=C(C(=O)OC)C3=O)OCCO4)C1=O)OCCO2 1772569896 REOFIDCJGQJXBI-BETUJISGSA-N 436.413 0.240 30 1 ICEF C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)c(Cl)c1 26741855 CCPKPIDXCHTPJP-ZKVKIDQDSA-N 425.865 0.631 30 1 ICEF N#Cc1ccccc1Cn1c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc2ccccc2)c1=O 169730596 FZWGTWWALUTNKF-UHFFFAOYSA-N 434.408 0.498 30 1 ICEF C=CCc1ccccc1OC[C@@H](O)CNCCOCCOCCOCCOCCN 1857616156 JTICSMPQQVDYOJ-NRFANRHFSA-N 426.554 0.770 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(F)c(F)c2)C1 29125241 LAIYNFNDJADVDG-WFASDCNBSA-N 441.439 0.406 30 1 ICEF COc1cccc2c1N1C(=O)C[C@@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@]5(O)[C@@H]3[C@H]14 137436201 HOLCZIHUDPIBPP-YPDCBAGWSA-N 426.469 0.244 30 1 ICEF N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cn3)C[C@@]2(O)CO)cc1F 1857539503 FXSPGILSUUJZOG-DOTOQJQBSA-N 427.841 0.921 30 1 ICEF COC(=O)[C@@H]1C[C@H](C)O[C@]2(O[C@H](CC(=O)O)CC3=C2C(=O)c2c(O)cccc2C3=O)[C@@H]1O 2356553329 VYTUODJITOMMHN-AWXZDMIRSA-N 446.408 0.987 30 1 ICEF CCC=C[C@H](OC)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@H]2O 2356428218 BSXLPZRKEPWAAT-QDUHRBGYSA-N 445.468 0.657 30 1 ICEF Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 28965356 WRMWWYRDWRMJDG-MRXNPFEDSA-N 425.474 0.462 30 1 ICEF COc1cc(C(=O)/C=C/c2ccc(O)cc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 64446698 IOHGFLXNNQOTLM-NZDROTGBSA-N 432.425 0.476 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc4nc(O)oc4c3)CC(=O)NC1=O)C2 96173711 CSVZXHBHBKJMPH-JOCHJYFZSA-N 432.392 0.977 30 1 ICEF COc1c(C)c(O)c2c(c1O)[C@@H](CO)N1[C@@H]3[C@H]2N2CCO[C@H]2[C@@H]2C[C@H]([C@H]1C#N)N(C)[C@H]32 101686470 NOKQSFLJDOKXTD-OATCYBTRSA-N 428.489 0.440 30 1 ICEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1 586940110 IVOZCRIZGUIREN-GOSISDBHSA-N 427.446 0.753 30 1 ICEF CCOC(=O)/C(C)=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O 40407894 HLPFAACKLXTBNI-IRNFWFQNSA-N 429.425 0.824 30 1 ICEF N#Cc1cc2nc(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c2cc1C(F)(F)F 587221990 XHZKRIMMCRCNMZ-VHSXEESVSA-N 427.339 0.757 30 1 ICEF CCC=C[C@H](OC)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@H]2O 2356428220 BSXLPZRKEPWAAT-ZSYISKEFSA-N 445.468 0.657 30 1 ICEF CCNC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12 27899729 DXNIYLMPDMLIEJ-MRXNPFEDSA-N 434.566 0.742 30 1 ICEF CCCSc1nc(N/N=C/c2ccc(O)cc2)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1 473116712 XIDSZOCPKJYLAY-ASPHORIHSA-N 445.505 0.903 30 1 ICEF COc1cc(C=C2Oc3cc(O)ccc3C2=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356704180 JSHCIPDYXUVMEC-KMKNWIINSA-N 446.408 0.196 30 1 ICEF C#C[C@H](CC(=O)OCC)NC(=O)CN1CCc2cc(F)c(N3CCNCC3)cc2C1=O 27522277 WMVMLALGNLZWOJ-MRXNPFEDSA-N 430.480 0.305 30 1 ICEF C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12NC(=O)[C@@H]1C[C@H]1C#N 1911581867 LFICXKJWMGNAQX-RRHMTCKMSA-N 426.456 0.649 30 1 ICEF CC(=O)OC[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@](C)(OC(C)=O)C(=O)CC[C@@]1(C)O[C@H]21 2356594758 HJLKAPIPLBHREM-VEKZIOFZSA-N 440.445 0.871 30 1 ICEF C[C@]12CCC(=O)C3=C1[C@@](O)(O[C@H]3O)C(=O)c1cc3c(O)ccc(OS(=O)(=O)O)c3cc12 2356631149 QTDYRFPLHKXDHZ-VAMGGRTRSA-N 448.405 0.878 30 1 ICEF N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)NO 35075549 YEJAVIRJCNETBI-ZETCQYMHSA-N 447.998 0.977 30 1 ICEF CC1(C)CC(=O)C2=C(C1)N=C1NN=C([C@@H](O)[C@@H](O)[C@H](O)CO)N1[C@H]2c1ccc(Cl)cc1 45299936 IUVQYDGKKPIYST-UBDQQSCGSA-N 448.907 0.688 30 1 ICEF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)Oc2ncc(C#C[C@@H](C)O)cc2C1=O 95727290 IETMJYNZSFQWMW-AXVVYFOYSA-N 446.548 0.054 30 1 ICEF CNC(=O)[C@H]1Cn2cc(C(N)=O)nc2-c2cc(C#C[C@@](C)(O)c3cc(C)on3)ccc2O1 219485001 PZZCXFZZEKFJLV-VGOFRKELSA-N 435.440 0.712 30 1 ICEF C=CCOCCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@@H]3C(=O)N(CCOCC=C)C(=O)[C@@H]34)[C@H]2C1=O 169301378 LYPUKYVKCBVAFZ-KKVRMWHZSA-N 440.496 0.656 30 1 ICEF C=C1C[C@H](OC(C)=O)[C@]2(O)[C@H](CC2(C)C)C(CO)=C[C@@H](O)[C@@H]1NC(=O)C=C(C)CCO 2356721228 YJZWSFHTFFGEOK-CPHWIANGSA-N 437.533 0.748 30 1 ICEF CCCCCCCCCCn1c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 43361907 SMMABDRMNGZYGX-KDQZPGIASA-N 439.513 0.221 30 1 ICEF N#Cc1cnc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1 84668781 AKHFFJWFGLOXKJ-JGLNRKDHSA-N 431.832 0.729 30 1 ICEF N#Cc1cccc(Oc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 299823306 DXBCBLRRTWAAQO-LSCFUAHRSA-N 449.316 0.219 30 1 ICEF CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCO/N=C\c3ccccc3)[C@H]2SC1 29207722 AKHCXERQRUXCRE-TZDDWBGPSA-N 447.469 0.729 30 1 ICEF CC(=O)O[C@@H]1[C@H](O)CC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@H](C)C(=O)C[C@@H](O)[C@]12C 2356492737 BOHWVMVEKIPKCE-ICVIODMYSA-N 438.473 0.035 30 1 ICEF COc1ccc(-c2c(C#N)c(N)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(=S)c2C#N)cc1 254078004 POBZZJDAVXKLIA-PVEBQJOJSA-N 444.469 0.191 30 1 ICEF CC(C)(C#N)C(=O)N1C[C@H](CF)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cn[nH]c4)nc23)C1 1772606245 SJVCHSQKKCOCPC-SMDDNHRTSA-N 439.455 0.976 30 1 ICEF C=CCN1[C@H](C(=O)OC)CN(Cc2cn(Cc3ccc(OC)cc3)nn2)CCS1(=O)=O 96019595 ACFCNVWAFDLEMN-IBGZPJMESA-N 449.533 0.510 30 3 ICEF CN(C)CCCOc1ccc(S(=O)(=O)N2Cc3nccnc3C[C@@H]2C(=O)NO)cc1 13472413 UMSHTGFWGUSKDF-GOSISDBHSA-N 435.506 0.428 30 1 ICEF O=C(CCCCCNC(=O)[C@@H]1CC2(CN1C(=O)[C@@H]1CCCN1)SCCS2)NO 72123558 TWPGPTSHGITALW-KBPBESRZSA-N 430.596 0.698 30 1 ICEF CCCCN/C(O)=N/S(=O)(=O)c1ccc(OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 95554880 OHNPPLSPFFEZKL-LBPRGKRZSA-N 436.399 0.843 30 1 ICEF COc1ccc(C2=CC(=O)c3c(cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)C2)cc1 238754583 UMZFQCHAQFPSIV-QJLVSEQISA-N 444.436 0.444 30 1 ICEF CC(=O)C1=C(O)[C@]2(O)C(=O)C3=C(O)c4c(ccc(C)c4O)[C@](C)(O)[C@@H]3C[C@@H]2[C@@H](N)C1=O 2356684621 VNOIAPLEVDWURG-TZGBLLRUSA-N 429.425 0.438 30 1 ICEF COC1=C/C(=C/c2c(N)n3nc(CC(=O)N4CCOCC4)sc3nc2=O)C=CC1=O 15952066 SSOPQKHVXAACHY-DHZHZOJOSA-N 429.458 0.187 30 3 ICEF C#CCn1c(=N)c(C(=O)NCCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc21 1857608283 KHAMGCFTDSKNJU-UHFFFAOYSA-N 434.500 0.522 30 1 ICEF C=CCc1ccc(O[C@@H]2O[C@H]3[C@H](CCCO)OC#CC[C@H](O)CC[C@@]2(O)[C@@H](O)[C@H]3O)cc1 2356353891 DFMYZYAPUYXWHK-XUHPDCQBSA-N 448.512 0.635 30 1 ICEF CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCO/N=C\c3ccccc3)[C@H]2SC1 29207714 AKHCXERQRUXCRE-CWWYGAAKSA-N 447.469 0.729 30 1 ICEF CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@](F)(CO)CO3)C1=O 219478019 ZIYSGYHSQUXYRP-UXHICEINSA-N 431.445 0.403 30 1 ICEF COc1ccc2c(c1O)N1C(=O)C=C3OC[C@H]4O[C@@]45CN(C)CC[C@@]24C(=O)C[C@@]5(O)[C@H]3[C@@H]14 2356574053 LNUMWHDLOYWNQE-UDEFKXDFSA-N 440.452 0.075 30 1 ICEF O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CC[C@@H]2CC[C@@H](NC(=O)OCc3ccccc3)C(=O)N21 27073145 XIRMOFASBSHNNU-NXOAAHMSSA-N 431.445 0.593 30 1 ICEF NCCCCNC(=O)C[C@H]1CN[C@H](C(=O)N2CC[C@@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1 45259473 QQKFJAPYPOIWRW-KRQVXIAISA-N 445.564 0.347 30 1 ICEF C=C[C@@H]1[C@H](O)[C@H](O)[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@@H]3CC[C@]12C 299848458 QRMSSNGYWMVNBN-NEUAEWCSSA-N 446.562 0.903 30 1 ICEF O=C(CCCCC(=O)NCCCNCCCNCCCNCCCNCC1CC1)NO 28526358 MVCCTKCHRXVZJM-UHFFFAOYSA-N 442.649 0.497 30 1 ICEF O=C1C=C(c2ccc(O)cc2)Cc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21 238774977 OYJCWTROZCNWAA-DGHBBABESA-N 430.409 0.141 30 1 ICEF C=C(C(=O)O[C@H]1C/C(C)=C/C[C@H](O)/C(COC(C)=O)=C\[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](O)CO 238786440 QRNAVEXUOBHGDT-MFKVGNLNSA-N 436.457 0.496 30 1 ICEF O=C1C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c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c1ccc(CC(=NOS(O)(O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 2356834174 KACPOCUKBOJNHO-RCSLCFTFSA-N 441.480 0.240 30 1 ICEF O=C[C@H](CC(=O)O)NC(=O)[C@H]1CC[C@@H]2CC[C@H](NC(=O)OCc3ccccc3)C(=O)N21 36092928 XIRMOFASBSHNNU-LUKYLMHMSA-N 431.445 0.593 30 1 ICEF COC[C@H]1COc2ccc(C#C[C@]3(O)CCN(C)C3=O)cc2-c2nc(C(N)=O)sc21 219432978 HEUCMYWAAXQSAN-ZSEKCTLFSA-N 427.482 0.976 30 1 ICEF CCCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 95795353 MEZRSQVRRGLIAD-HFMPRLQTSA-N 425.529 0.668 30 1 ICEF CCCn1c(=O)c2nc(-c3cnn(CC#CCN4CCOCC4)c3)[nH]c2n(CCC)c1=O 1772582373 GSNBUOAQLMNVBT-UHFFFAOYSA-N 439.520 0.905 30 1 ICEF COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)C[C@@H]2C(=O)NO)cc1 13804644 CRPDTHYTIJXWLZ-CQSZACIVSA-N 425.488 0.777 30 1 ICEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1 586940024 GWJDJMAGCNUTQI-UHFFFAOYSA-N 439.379 0.790 30 1 ICEF COc1cc2c3c(c1)O[C@H]([C@@H](O[C@@H](C=O)CO)n1cnc4c(N)ncnc41)[C@@H](C2)C3=O 587431580 KMHVWPBKZPGVKZ-YRWWLWIFSA-N 425.401 0.308 30 1 ICEF COc1cc(O)c(C(=O)/C=C/c2ccccc2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1 59773299 DBDVNEPYCHFXLY-WCGSRVGHSA-N 448.424 0.181 30 1 ICEF O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@H]1[C@H]2C[C@H]35 111854561 XUFZCDNDAPCEKP-OFDJEBHLSA-N 427.413 0.875 30 1 ICEF C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@@H](OC(=O)C(=CC)CO)[C@H]12 2356664749 HBDNBUUSZXFTAB-JYQXMMRDSA-N 438.473 0.816 30 1 ICEF COc1ccc(-c2c(C#N)c(O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1 17260972 GFJRFAJLSBWSEG-XUXOIFHUSA-N 445.453 0.315 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@H]1N[C@@H]12 100824886 GJMYQLAUNLWMMV-YUYXZXMZSA-N 431.474 0.267 30 1 ICEF CCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O 169345655 JUWBVSDLGGZQQH-RBSFLKMASA-N 445.513 0.848 30 1 ICEF CCCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356868603 XDRONYWVTYLXRW-CHUNWDLHSA-N 445.556 0.793 30 1 ICEF CC1=CC2=C(CC3=C4C=C(C)OC=C4[C@H](O)[C@@](C)(O)C3=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 103237810 NUEAJZBUQLVGMV-MLCQCVOFSA-N 428.437 0.995 30 1 ICEF biogenic,in-vitro COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@]1(O[C@H](O)C[C@H]1C)[C@@]2(C)C=O 2356521530 BKVDLKMFIMONNH-OBFSCFQNSA-N 436.457 0.950 30 1 ICEF Cc1nc(NC(=O)CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)sc1C 36419402 AQESPBZWDBWWCA-OAHLLOKOSA-N 437.595 0.764 30 1 ICEF C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 95727297 IETMJYNZSFQWMW-OGNFBWPZSA-N 446.548 0.054 30 1 ICEF O=C(O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1 26670650 KNOVVMIYEZBYPL-MOPGFXCFSA-N 429.521 0.882 30 1 ICEF CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C)/C(=C/C(=O)OC)S[C@@H]12)c1ccco1 28233556 XBYGLAILCRHDJI-FPJWXLKYSA-N 435.414 0.446 30 1 ICEF N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H]1CCCN1C(=O)C(=O)CCCc1ccccc1 40689070 NVLWADGZTNXXGD-ZWKOTPCHSA-N 429.521 0.516 30 1 ICEF CO[C@@]12[C@@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCc4ccco4)C3=O)N1C[C@@H]1[C@H]2[N@@]1C 1857627503 IBIOZNPEKDMJBW-CPAJZCDXSA-N 428.445 0.529 30 1 ICEF C=C1C(=O)O[C@@H]2C[C@H](C)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(=CC)CO)[C@H]12 2356386263 ASMHVEGKRVKAPP-NJSDMQEFSA-N 436.457 0.782 30 1 ICEF N=C(N)NCCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(N)=O 95582539 QSBNBKADDGUXQE-MSOLQXFVSA-N 442.520 0.517 30 1 ICEF C[C@]1(c2nc(NC(=O)c3ncc(C#CCO)cc3N)ccc2F)N=C(N)OCC1(F)F 207560783 LPHMJKHHQPFBCQ-GOSISDBHSA-N 434.378 0.989 30 1 ICEF COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)CN)cc1 72104724 SVRNOPFRLZARCJ-SFHVURJKSA-N 428.445 0.430 30 1 ICEF COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95727829 UXJCMGNFVLEAIC-GQIGUUNPSA-N 438.546 0.931 30 1 ICEF COc1ccc(-c2c(C#N)c(O)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=S)c2C#N)cc1 254130727 GFJRFAJLSBWSEG-IIZQIQNSSA-N 445.453 0.315 30 1 ICEF O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1 473110942 YFIRJPUXNHLOEM-UHFFFAOYSA-N 434.386 0.887 30 1 ICEF CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(O)cc(O)c(O)c3C)C(=O)[C@@]2(O)[C@H](O)O1 2356515450 PLTDHXZQZPWZBC-QHAWAJNXSA-N 432.381 0.645 30 1 ICEF CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1 2356873910 YKBVQWPDYIVMKX-DNAYYTTFSA-N 448.564 0.182 30 1 ICEF COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1 14726215 VMXQTEKZPPIWMS-UQROFBJGSA-N 448.424 0.181 30 1 ICEF O=C(NO)[C@@H](CNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1 40976430 HKDOGDQOXPWJEG-CQSZACIVSA-N 435.430 0.096 30 1 ICEF NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccc(O)cc2)=N/O[C@@H]2CCCCO2)s1 1857589650 XSVGNRBBSBDVQQ-LNOXHEFASA-N 441.491 0.972 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccc4)C3=O)N1C[C@@H]1N[C@@H]12 38150258 IQIWIPWLKJCYNJ-PHKAQXKASA-N 425.441 0.607 30 1 ICEF CC[C@H]1C[C@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O 40380692 YTHWUFHBFGDLOL-JBVROYJJSA-N 445.468 0.083 30 1 ICEF CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@H](CC(C)C)N[C@H](C=O)CCCNC(=N)N 14949095 JEQVYCMCKPVWJE-ULQDDVLXSA-N 426.562 0.015 30 1 ICEF in-vitro C[C@@H]1O[C@H]2C[C@H](O)[C@@]1(O)C1=C2C(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](C)O[C@H]1CC(=O)O[C@H]31 100302671 ONQCWTVJMHJRFM-DTANDLGSSA-N 444.392 0.504 30 1 ICEF in-vitro CC(=O)c1c(O)c(/C(C)=N/c2cc(NC(=O)CO)cc(NC(=O)CO)c2)c(O)oc1=O 100903758 OVLRWFRLBSAVEH-DNTJNYDQSA-N 433.373 0.256 30 1 ICEF C[C@]12CCC(=O)C3=C1[C@@](O)(O[C@@H]3O)C(=O)c1cc3c(O)ccc(OS(=O)(=O)O)c3cc12 2356631150 QTDYRFPLHKXDHZ-XUVXKRRUSA-N 448.405 0.878 30 1 ICEF CNC(=O)c1c(C(N)=O)nc2n1C1CC(C1)c1ccc(C#C[C@]3(O)CCN(C)C3=O)cc1-2 219454060 CAWYRWKRCFJCIM-BLOHKPANSA-N 433.468 0.385 30 1 ICEF COC1=C(C)C(=O)C2=C(C1=O)[C@H](NO)[C@@H]1[C@@H](C#N)[C@H]3O[C@H]4C=C(CCN)[C@@H]2[C@@H]1[C@H]4N3C 238752474 DIFXZGNEBLAOLT-HFNHYITLSA-N 426.473 0.032 30 1 ICEF C=C(C(=O)OC)[C@@H]1[C@@H](OC(=O)C(=C)[C@@H](O)CO)C[C@](C)(C(=C)O)[C@@H](C(=C)CO)[C@H]1O 238772799 TWXCADQDVNDWNH-KMIUFNCMSA-N 426.462 0.160 30 1 ICEF CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(O)cc(O)c(O)c3C)C(=O)[C@]2(O)[C@H](O)O1 2356515448 PLTDHXZQZPWZBC-HKBOAZHASA-N 432.381 0.645 30 1 ICEF O=S(=O)(CCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO)NO 1911583660 BPMSAXSBKGMPGH-UHFFFAOYSA-N 439.223 0.749 30 1 ICEF CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1cccc(F)c1)[C@@H]2O 40403970 ZMIXFSYADLQNDI-YGIUYFIOSA-N 449.431 0.142 30 1 ICEF C=CCc1ccccc1OC[C@H](O)CNCCOCCOCCOCCOCCN 1857616157 JTICSMPQQVDYOJ-OAQYLSRUSA-N 426.554 0.770 30 1 ICEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OS(C)(=O)=O 1857747796 LNWDIDCBIGEACF-LLNNDCPNSA-N 442.530 0.360 30 1 ICEF C=CCNC(=O)N[C@@H]1CCN(C(=O)C=C(C)C)[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O 2356372821 NATNRHQRJMWYLI-QWFCFKBJSA-N 441.532 0.620 30 1 ICEF CCCCCCC[C@H](O)SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O 2356809307 APSYQIWGNKNOQE-DVOMOZLQSA-N 435.543 0.276 30 1 ICEF CCc1ccc(C2=C(CO)C(=O)[C@]3(O2)C(=O)N[C@](OC)(C(=O)c2ccccc2)[C@@H]3O)o1 2356856668 SCOKKIFHVKIXRY-FCEUIQTBSA-N 427.409 0.600 30 1 ICEF C=CCOC(=O)N1[C@H]2C#CC=CC#C[C@]3(O)C(=O)C[C@H](C)[C@]24O[C@]43C2=CC(=O)C=C[C@@]21OC 254209919 ZDRFLSYEIRVDEX-WBMNOHLLSA-N 447.443 0.826 30 1 ICEF N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1 84618084 TZAGITFKZZAYTH-IBGZPJMESA-N 429.496 0.881 30 1 ICEF COCC(=O)N(C)C[C@@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95734779 KFBFJFZZVCOITQ-MDZRGWNJSA-N 447.532 0.529 30 1 ICEF CC1=CC2=C(CC3=C4C=C(C)OC=C4[C@H](O)[C@@](C)(O)C3=O)C(=O)[C@@](C)(O)[C@@H](O)C2=CO1 2356720918 NUEAJZBUQLVGMV-CWBXHPNXSA-N 428.437 0.995 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]nc(N)c4c3)NC(=O)NC1=O)C2 96173704 IPVXJEWAHXFHHP-JOCHJYFZSA-N 430.424 0.739 30 1 ICEF Cc1ccc(NC(=O)[C@@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)c(C)c1 169727372 RIDKUVGSGZYIDG-WBVHZDCISA-N 433.513 0.745 30 1 ICEF COCC#CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)O 13862454 QIKCPSHYSFYKBM-MRXNPFEDSA-N 425.463 0.322 30 1 ICEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 14726225 MNYVBVCMMNPLJI-UQROFBJGSA-N 448.424 0.181 30 1 ICEF endogenous,in-man COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(C(N)=O)ccc3C)NC(=O)NC1=O)C2 167587231 GKEDTIQTQJSZAC-HSZRJFAPSA-N 432.436 0.688 30 1 ICEF NS(=O)(=O)CC(=O)NCCSc1nonc1C(=NO)Nc1cccc(Cl)c1 1857609703 ONYXYPAXVUWGTM-UHFFFAOYSA-N 434.887 0.468 30 1 ICEF C=CCc1ccc(O[C@@H]2O[C@H]([C@H](O)CCCO)[C@@]3(O)CC[C@H](CCO)[C@@]2(O)[C@@H]3O)cc1 2356426857 JMNAGINVTANUSU-OSPKABHMSA-N 438.517 0.268 30 1 ICEF O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21 2356704066 GVBAYGTWKOUQCU-WELBPKCISA-N 432.381 0.115 30 1 ICEF CC(=O)NC[C@@H](F)CCNC(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)O 2356793497 HHKLXKKHKRJGGK-HNNXBMFYSA-N 448.492 0.116 30 1 ICEF CO/N=C/c1ccc(OCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)cc1 26159745 UQDNBBWCXKYDCI-GYONROCGSA-N 425.850 0.981 30 1 ICEF CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2o1)[C@H](O)C(=O)NO 26848259 KZLOGGIKLPWTCN-HBFSDRIKSA-N 439.468 0.931 30 1 ICEF O=C[C@H](CC(=O)O)NC(=O)[C@H]1CC[C@H]2CC[C@H](NC(=O)OCc3ccccc3)C(=O)N21 36092927 XIRMOFASBSHNNU-VVLHAWIVSA-N 431.445 0.593 30 1 ICEF NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)c1ccc2ccccc2c1O 111495025 SKYWIMYOGAWOMB-IAGOWNOFSA-N 440.504 0.174 30 1 ICEF CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(\C)NCCCN1CCOCC1)C2=O 169310569 YMGOLNZJIIZLPP-JSVQFZOWSA-N 437.537 0.688 30 1 ICEF NS(=O)(=O)NCCOc1nonc1C(=NO)Nc1ccc(F)c(Br)c1 1857576925 WGSXVCLSVMYHFM-UHFFFAOYSA-N 439.223 0.391 30 1 ICEF CSCC[C@@H](NC(=O)[C@H]1CC=CCN1C(=O)[C@H](NC[C@H](N)CS)C(C)C)C(=O)O 26472101 QMVHXIKYHRIFIU-ZJIFWQFVSA-N 446.639 0.337 30 1 ICEF N#CCNC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)N/C=N/S(=O)(=O)c1ccccc1 82065743 DKNCAXWPBWCENQ-SFHVURJKSA-N 448.526 0.617 30 1 ICEF C[C@@H](C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(Br)cc1)S(C)(=O)=O 653785945 USODPOJHBYUVOY-GWCFXTLKSA-N 431.312 0.483 30 1 ICEF COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95727824 UXJCMGNFVLEAIC-JXXFODFXSA-N 438.546 0.931 30 1 ICEF C=C1C(=O)O[C@@H]2C[C@H](CO)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H]12 2356617775 QPBUKUPRAWUHCJ-WXMDLJCQSA-N 438.473 0.862 30 1 ICEF CCCCCCCCc1cn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N 49771500 CQZFSGSGTCMEHW-KQTLUZQSSA-N 435.414 0.457 30 1 ICEF CC(=O)OC[C@@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2 85849723 OJBCMLLFVXXDGS-HMVCBQJOSA-N 440.489 0.237 30 1 ICEF in-man C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(CCC(=O)OCC)C(=O)[C@H]3CC[C@@H]12 102681714 MRWOZXSPTLWVMH-RCOMIEGGSA-N 434.489 0.479 30 1 ICEF C=C1[C@H]2C(=O)[C@H]3O[C@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]1O 2356783994 MWIHXZXBXASKCQ-YNMTUWHNSA-N 432.425 0.409 30 1 ICEF COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C2(C)C)[C@H](C)n2c(=O)n(C)c(=O)n2[C@@H]3C1 13829286 UDHGMIPUAZDGMI-AYIJCJCZSA-N 431.445 0.278 30 1 ICEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)CN(C)C 95727275 IETMJYNZSFQWMW-LJCCNALRSA-N 446.548 0.054 30 1 ICEF Cc1cc(Cn2c(=O)n(CC#N)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1 1857764873 BNDJJMWZULZDLP-UHFFFAOYSA-N 442.501 0.608 30 1 ICEF C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)OC(=Cc2ccc(O)c(O)c2)C3=O)[C@H](O)[C@@H](O)[C@H]1O 2356539588 SMAKMLPEIWBYJR-RJFJSYSUSA-N 432.381 0.626 30 1 ICEF CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1 13835733 YUFOYANNKICWEX-XJKSGUPXSA-N 429.495 0.265 30 1 ICEF NCCCNCCCCNC(=O)[C@H](C(=O)NCCCCCCN=C(N)N)c1ccccc1 26734449 ZBBNLKJDWXDHLY-FQEVSTJZSA-N 447.628 0.555 30 1 ICEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1 586940116 IZZXHHIIPMBJKC-UHFFFAOYSA-N 449.470 0.276 30 1 ICEF C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)OC(=Cc2ccc(O)c(O)c2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O 2356539587 SMAKMLPEIWBYJR-LKXPJMBESA-N 432.381 0.626 30 1 ICEF COc1ccc(-c2c(C#N)c(N)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1 254078003 POBZZJDAVXKLIA-LXJHJBAVSA-N 444.469 0.191 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(N)c4)C3=O)N1C[C@H]1N[C@H]12 101501895 OCPQLFIMJGCBEF-PGDDNOQISA-N 425.445 0.084 30 1 ICEF CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95700427 IWSDCRFPQVKWDW-ZFCANOHDSA-N 438.546 0.666 30 1 ICEF C=C[C@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C 1857742911 QRMSSNGYWMVNBN-KRMZNMBKSA-N 446.562 0.903 30 1 ICEF C=C[C@@H]1C[C@H](C)C[C@H](C)[C@@H]1c1c(O)ccn(O[C@@H]2C(C(=O)OC)=C[C@H](O)[C@H](O)[C@H]2O)c1=O 2356410708 BHUFOFQGYXAGAC-WZJKMEDCSA-N 449.500 0.499 30 1 ICEF CN1CCN(c2ccc3nc(C4=C(O)C(=O)[C@@H]5C(=C4O)N=C(CO)N5C)[nH]c3n2)CC1 102980402 XWPCUDYPOVFJSB-HNNXBMFYSA-N 425.449 0.036 30 1 ICEF C=C1C(=O)O[C@H]2/C=C(\CO)[C@H]3O[C@H]3[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@H]12 31960582 XUMWIQSSHLAZBI-QPTDITHHSA-N 434.441 0.753 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@@H]1N[C@H]12 253633475 GJMYQLAUNLWMMV-GXFHNWKTSA-N 431.474 0.267 30 1 ICEF CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3cnc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O 653852941 QJNZCWJOFSQYDZ-PSWYODQGSA-N 429.889 0.970 30 1 ICEF CCCC[C@H](NC(=O)CC)C(=O)N[C@H](CCCC)C(=O)N[C@H](C=O)CCCNC(=N)N 2356451519 IUPWNLFIRQEDJV-YESZJQIVSA-N 440.589 0.693 30 1 ICEF NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1cc(O)cc(C(=O)O)c1 34892323 AZKMWSZOGOJTPW-DLBZAZTESA-N 445.497 0.722 30 1 ICEF C=C(C(=O)OC)[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C[C@]2(C)[C@H](O)CCC(=O)[C@H]2[C@@H]1O 2356317860 WTHXAFPDZHTOOX-XAUGGJLPSA-N 438.473 0.864 30 1 ICEF C=C1[C@H]2C[C@H](OC(C)=O)[C@@H]3[C@@]45CCCC(C)(C)[C@@H]4[C@H](O)[C@@](O)(O[C@@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O 2356418887 ZXTOBFVGAFEONZ-DAOFHLKBSA-N 438.517 0.711 30 1 ICEF Cn1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)NCC(=O)O)c1N 587890779 VCCJGSJQAXLZHT-UHFFFAOYSA-N 438.271 0.834 30 1 ICEF CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1 13835759 NGILBKZKRQUURV-SWLSCSKDSA-N 440.478 0.006 30 1 ICEF NCCCNCCCCNC(=O)[C@@H](C(=O)NCCCCCCN=C(N)N)c1ccccc1 26734446 ZBBNLKJDWXDHLY-HXUWFJFHSA-N 447.628 0.555 30 1 ICEF C=C(C(=O)OC)[C@H]1[C@H](O)[C@@H]2C(=O)CC[C@@H](O)[C@@]2(C)C[C@H]1OC(=O)C(C)=CCOC(C)=O 2356317859 WTHXAFPDZHTOOX-MRBCGUHKSA-N 438.473 0.864 30 1 ICEF COc1ccc(C2=CC(=O)c3c(cc(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c3O)C2)cc1 2356499136 UMZFQCHAQFPSIV-FWNUTNIYSA-N 444.436 0.444 30 1 ICEF CSCC[C@@H](NC(=O)[C@@H]1CC=CCN1C(=O)[C@H](NC[C@H](N)CS)C(C)C)C(=O)O 26396599 QMVHXIKYHRIFIU-XUWVNRHRSA-N 446.639 0.337 30 1 ICEF CCOc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 29125312 HJIOQYKVVYVGNX-RDJZCZTQSA-N 449.512 0.527 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1C[C@H]1N[C@H]12 253633246 FYYFLQLTGIRCFH-MYIRRSENSA-N 449.467 0.984 30 1 ICEF C[C@@H]1O[C@](O)(C2=CC(=O)c3cc4c(c(O)c3C2=O)[C@H](C)O[C@@H]2CC(=O)O[C@@H]42)C[C@@H](O)C1=O 2356308828 BTCHUIFKFXDUOX-RRMLBINESA-N 444.392 0.573 30 1 ICEF CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(C=O)C(C(=O)O)=C3C1 103524639 HNAHXBLZLLGZRD-UZFQMMHMSA-N 446.548 0.305 30 1 ICEF biogenic,in-vitro NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1cccc(C(=O)O)n1 36185330 SQJPEHITWWKEFP-GOEBONIOSA-N 430.486 0.411 30 1 ICEF N/C(=N\N=C\c1c2ccccc2c(/C=N/N/C(N)=N/CCO)c2ccccc12)NCCO 43411463 HMQKOKGLZBRBQK-OCHFTUDZSA-N 434.504 0.454 30 1 ICEF CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C)c4O)[C@](C)(O)[C@H]3C[C@@H]2[C@H](N)C1=O 100306283 VNOIAPLEVDWURG-HMODXIGESA-N 429.425 0.438 30 1 ICEF in-vitro C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3OC(CCC)(CCC)O[C@H]32)c2nc(N)[nH]c(=O)c21 27180615 OOVYBEWZHHZABA-LSCFUAHRSA-N 435.481 0.625 30 1 ICEF CCCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)CN4CCOCC4)CC(=O)N3[C@H]2CO)cc1 95795358 MEZRSQVRRGLIAD-DPLHUUCSSA-N 425.529 0.668 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(=CCO)CO)[C@@H]12 2356413972 NGTKNGCMLMBFOQ-RYBCORMDSA-N 436.457 0.736 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356660024 BTJHWHPMYLVAAD-UVCMNPIGSA-N 436.457 0.925 30 1 ICEF O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@@H]1[C@H]2C[C@@H]35 254036066 XUFZCDNDAPCEKP-CYXIPZEZSA-N 427.413 0.875 30 1 ICEF CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H]1O 1772639596 QHRWVXZCSCFZGP-QDEZUTFSSA-N 449.876 0.775 30 1 ICEF C[C@@H]1O[C@](O)(C2=CC(=O)c3cc4c(c(O)c3C2=O)[C@H](C)O[C@@H]2CC(=O)O[C@H]42)C[C@@H](O)C1=O 2356308827 BTCHUIFKFXDUOX-DIBIMBGPSA-N 444.392 0.573 30 1 ICEF CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@H]3O[C@]32CO)[C@H]1C 100303263 LYJKREGDQDJIDC-AEKRJHFWSA-N 433.457 0.485 30 1 ICEF in-vitro CC(=O)O[C@@H]1[C@H](O)CC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@H](C)C(=O)C[C@H](O)[C@]12C 2356492738 BOHWVMVEKIPKCE-PBVJYTDMSA-N 438.473 0.035 30 1 ICEF CCOC(=O)COc1ccc(S(=O)(=O)N2Cc3nccnc3C[C@@H]2C(=O)NO)cc1 13472400 HNZJOWLOGIHPSX-MRXNPFEDSA-N 436.446 0.040 30 1 ICEF CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4S[C@@H]3C[C@H]12 59354224 BHTSCECBAGLWDN-DWVWAOGBSA-N 432.454 0.423 30 1 ICEF CC1(C)[C@@H]2CC=C(/C=N/Nc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)[C@@H]1C2 169341928 QAOUTOTVCRWICO-YHNXNINKSA-N 429.481 0.410 30 1 ICEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)[C@H](C)N)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 1857588955 MUPGXJSKKAMOPF-PUJMDJIGSA-N 435.517 0.274 30 1 ICEF CN1[C@@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 13864479 QBPALYJSSCSGPL-DLBZAZTESA-N 430.482 0.929 30 1 ICEF C[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO)C(=O)NO 66111865 ZTNNRXFRYLKQJB-JSGCOSHPSA-N 425.442 0.150 30 1 ICEF C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12[C@@H](OC(C)=O)CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@H]2OC 72109237 NFFBZRSGDIZVNS-RWTQARFPSA-N 436.501 0.919 30 1 ICEF C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 195410925 ALTUWMIHRGZALH-WVTUAEQESA-N 425.485 0.784 30 1 ICEF COCC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95735135 KFBFJFZZVCOITQ-FRQCXROJSA-N 447.532 0.529 30 1 ICEF COc1ccc(-c2c(C#N)c(N)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(=S)c2C#N)cc1 105530828 POBZZJDAVXKLIA-PJHRJCEYSA-N 444.469 0.191 30 1 ICEF COc1cc(C(=O)/C=C\c2ccc(O)cc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238766161 IOHGFLXNNQOTLM-IKUMEDIMSA-N 432.425 0.476 30 1 ICEF O=C(NO)[C@H](CO)O[C@@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1 653693920 PLLPDUZTERUWMZ-GOTSBHOMSA-N 440.496 0.835 30 1 ICEF CC(C)(O)C#Cc1ccc(CNC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)s1 61945136 GHNGCFYNXNHKHN-NVQRDWNXSA-N 444.517 0.001 30 3 ICEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3c(S)nc(S)nc3[nH]2)cc1 586939989 GQYNKVFNSDCKRS-UHFFFAOYSA-N 435.516 0.397 30 1 ICEF CN[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@H]3OC(=O)C[C@@H]3O[C@@H]2C)O[C@@H](C)[C@@H]1O 2356797353 NVDVGEYHDRXWNO-UXNWMBQSSA-N 443.452 0.969 30 1 ICEF CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2 257502847 OJBCMLLFVXXDGS-PHMHVACUSA-N 440.489 0.237 30 1 ICEF endogenous,in-man CO[C@@H]1C(O)=C(C(C)=O)C(=O)[C@@H]2OC3=C(C[C@]12C(=O)O)C(=O)c1cccc(O)c1C3=O 2356715770 QTNYXLDKSIZDHH-DYXWJJEUSA-N 428.349 0.884 30 1 ICEF CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)/C(=C/C(=O)OC)S[C@H]12)c1ccco1 28233568 XBYGLAILCRHDJI-FZWKPTJQSA-N 435.414 0.446 30 1 ICEF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1)[C@](C)(O)C(=O)NO 27894435 NKAFEKVEMSYZIX-YDHSSHFGSA-N 443.500 0.584 30 1 ICEF C=C(C(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](C=O)CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](O)COC(C)=O 39013392 OTNZRRSVYLOHOL-WYOWWESVSA-N 436.457 0.472 30 1 ICEF biogenic CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12 40466518 PEJBEOQJTVSRTN-NUEKZKHPSA-N 435.487 0.397 30 1 ICEF C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/C(=O)OC)CC[C@]3(O)[C@H]1C5 195360138 XLYMJHMHPGOKHV-QSLJYVCQSA-N 440.496 0.946 30 1 ICEF O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 45253983 YLTJCMLZAIRVFF-FHWLQOOXSA-N 445.520 0.420 30 1 ICEF C[C@@H]1O[C@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@@H](O)[C@@]1(O)[C@H](C)O2 606576298 GNTIHWMOJLHUNA-MBSPLQTGSA-N 446.408 0.533 30 1 ICEF biogenic CC1=CC2=C(CC3=C4C=C(C)OC=C4[C@@H](O)[C@@](C)(O)C3=O)C(=O)[C@@](C)(O)[C@@H](O)C2=CO1 2356720921 NUEAJZBUQLVGMV-ZCQNZVIGSA-N 428.437 0.995 30 1 ICEF C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCCC2)C1 13801818 QRUHATKTTXZGEA-HOCLYGCPSA-N 436.582 0.614 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](O)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12 31723296 CENDVHAKXFHGQA-ROZFHUFVSA-N 434.441 0.443 30 1 ICEF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@]1(O[C@H](O)C[C@H]1C)[C@]2(C)C=O 2356521531 BKVDLKMFIMONNH-RQMLAWCLSA-N 436.457 0.950 30 1 ICEF C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)[C@@H](C(=O)NCCOC)c1ccncc1 6548528 WMXBMCGEMUHLAQ-HXUWFJFHSA-N 446.529 0.878 30 3 ICEF C#CCn1c(=O)c(I)cn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O 31904744 FNLWEUUYSUQORI-DHZHZOJOSA-N 446.197 0.215 30 1 ICEF CCC(=O)CCCCC(=NOS(O)(O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356286485 YXZMCNLNZVNZRV-YTLQFRNZSA-N 433.501 0.528 30 1 ICEF COc1ccc(CC(=NOS(O)(O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 2356834171 KACPOCUKBOJNHO-NZNQWUEYSA-N 441.480 0.240 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C[C@](C)(O)[C@]13O[C@@H]1[C@@H]1O[C@]1(C)[C@@H]23 2356782361 DWZFVPGJRFRJDM-DKJTVIMCSA-N 434.441 0.585 30 1 ICEF C=CCN1[C@@H](C(=O)OC)CN(Cc2cn(Cc3ccc(OC)cc3)nn2)CCS1(=O)=O 263590589 ACFCNVWAFDLEMN-LJQANCHMSA-N 449.533 0.510 30 3 ICEF COC(=O)[C@@H](CCSC)NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NCCS 26637122 VWZWCVVFBJDKPX-IAGOWNOFSA-N 439.603 0.870 30 1 ICEF COCC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95734377 KFBFJFZZVCOITQ-JTDSTZFVSA-N 447.532 0.529 30 1 ICEF COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(CC(=O)OC)n2)[C@@H]1O 27208625 QEGGKMCMOVEUCS-UXHICEINSA-N 444.444 0.226 30 1 ICEF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(/C=N\N=C(N)N)cc3nc2-1 29474176 RNMVVEBMTLNISC-STQWRJCISA-N 432.440 0.687 30 1 ICEF CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1 95662984 BUGGIOUNYRRLMX-SGIRGMQISA-N 432.524 0.735 30 1 ICEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nccc(C#N)n1)C1=NCCN12 169701449 XQTUCZKSICNQRA-OAHLLOKOSA-N 444.503 0.328 30 1 ICEF COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@@H]1[C@H]2C[C@@H]35 254113696 HTUFSRWDMKKSCW-GNOOKZNTSA-N 441.440 0.964 30 1 ICEF C=C(C(=O)O)[C@H]1[C@@H](OC(=O)/C(=C/CO)CO)C[C@](C)(O)[C@@H]2C[C@H](OC(C)=O)C(C)=C[C@H]12 35454632 SZEJLTUYAYNYRI-OXEHUWAPSA-N 438.473 0.735 30 1 ICEF C=C1[C@@H]2C[C@H](O)[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@@](O)(O[C@@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O 255225760 LFLIJTKINZDKGG-NXLHQPHDSA-N 438.517 0.711 30 1 ICEF CC1(C)[C@H]2CC=C(/C=N/Nc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)[C@@H]1C2 58540784 QAOUTOTVCRWICO-BORFMLFGSA-N 429.481 0.410 30 1 ICEF O=C(O)CCCCCCCCC=CC(=O)N[C@@H]1C[C@@]2(O)C(=O)[C@H]([C@H](O)[C@@H]3O[C@H]32)[C@@H]1O 2356596150 GCOQLRRFBKJAPF-ZEMCUPPBSA-N 425.478 0.056 30 1 ICEF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1CC2=C(CO[C@@](O)(CCC(=O)O)C2)C(=O)[C@@]1(C)O 2356735066 UGUYPVZDRVCYAD-NQERJWCQSA-N 436.413 0.926 30 1 ICEF C=C(C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C=O)CC[C@H](O)[C@@]12C)[C@H](O)COC(C)=O 2356779159 MWLUHYYEZNNPQE-PYBGBSNKSA-N 436.457 0.472 30 1 ICEF Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(C#N)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O 587275103 UNEYNQYGHGYLJS-YUAHOQAQSA-N 444.404 0.045 30 1 ICEF C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H](CCO)C[C@H](CC)CO)cc1 2356474034 ZZQWGYFIVPCKEK-LMOYODGMSA-N 440.533 0.778 30 1 ICEF C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)N1CC(F)(F)C1 215750700 FWWIFRYGVBJYNO-IBGZPJMESA-N 434.374 0.761 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccn4)C3=O)N1C[C@H]1N[C@H]12 169337670 LYVLINMZQOELCD-SKVLZSBVSA-N 426.429 0.002 30 1 ICEF CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2C2(CO3)OCCO2)C1=O 215776867 ZCVARFVEFSBLTI-FQEVSTJZSA-N 441.465 0.446 30 1 ICEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 14726219 MNYVBVCMMNPLJI-SLKFMJJWSA-N 448.424 0.181 30 1 ICEF endogenous,in-man NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCOCC3)cc12 14960804 ZHHDLYHTFLCWAS-UHFFFAOYSA-N 427.870 0.705 30 1 ICEF COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95715504 ZETNCTBQDFCLHB-JEWRLFTDSA-N 433.505 0.139 30 1 ICEF NC(N)=NCCC[C@H](NC(=O)OCCCCCn1cnc2c(S)ncnc21)C(=O)O 26727849 OILGALUUGYJGNR-NSHDSACASA-N 438.514 0.518 30 1 ICEF COc1ccc(CC(=NOS(O)(O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356834170 KACPOCUKBOJNHO-HUGQBSPZSA-N 441.480 0.240 30 1 ICEF C[C@@H]1O[C@@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O)[C@]1(O)[C@H](C)O2 83923992 GNTIHWMOJLHUNA-ZFNGJWRGSA-N 446.408 0.533 30 1 ICEF in-vitro COCC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95734953 KFBFJFZZVCOITQ-TXPKVOOTSA-N 447.532 0.529 30 1 ICEF CC(=O)O[C@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@]12C 40741403 WATWLDKGADRFCJ-BNJPMQJTSA-N 426.506 0.733 30 1 ICEF CC(C)[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2 72104636 PWBUHUPGMVWCHG-ZFWWWQNUSA-N 432.612 0.929 30 1 ICEF CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4S[C@@H]3C[C@@H]12 59354221 BHTSCECBAGLWDN-RWAXYCOFSA-N 432.454 0.423 30 1 ICEF C=C1C(=O)O[C@@H]2[C@H]3[C@]4(C)O[C@@H]4[C@H]4O[C@]34[C@](C)(O)C[C@@H](OC(=O)/C(C)=C(\C)OC(C)=O)[C@@H]12 238731238 KAIVAJUJGSKWQV-SYGQOXDQSA-N 434.441 0.933 30 1 ICEF COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc(C#N)cc3)c2=O)cc1 101272164 WBAZALTVRJWNBJ-UHFFFAOYSA-N 448.487 0.277 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@@H]1N[C@H]12 169307341 BUTUCRPJIYGXMX-ZPYPVQIUSA-N 426.429 0.869 30 1 ICEF CC(=O)NCc1ccc(OCC(=O)NCCNC[C@@H](O)COc2ccccc2C#N)cc1 27109170 FJKRDOAOWHQWDL-HXUWFJFHSA-N 440.500 0.719 30 1 ICEF C[N+]1(CCNC(=O)[C@H](Cc2ccccc2)NC(=O)C[N+]2(C)CCCCC2)CCOCC1 27526679 DEGILWRPUSVCNZ-QFIPXVFZSA-P 432.609 0.937 30 1 ICEF CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(C)C)C(=O)O 28000701 TWJSJIXCCAKENP-QPSCCSFWSA-N 436.644 0.321 30 1 ICEF N#CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)N1CCOCC1 103242390 PVFKMBIJXLCCRG-ZIAGYGMSSA-N 440.909 0.075 30 1 ICEF CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3cncnc3o2)cc1)C(=O)NO 1772602367 AUSRDSJHHPIBCC-OAHLLOKOSA-N 447.473 0.821 30 1 ICEF C=CCNC(=O)N[C@@H]1CCN(C(=O)C=C(C)C)[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O 2356372820 NATNRHQRJMWYLI-GGPKGHCWSA-N 441.532 0.620 30 1 ICEF CC(=O)O[C@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@]12C 27552809 WATWLDKGADRFCJ-OYOBHLBTSA-N 426.506 0.733 30 1 ICEF O=C(CCCNC(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO 223272210 VVJGVAUYIKCZGI-UHFFFAOYSA-N 428.239 0.397 30 1 ICEF CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=Cc4c(Cl)ccc(O)c4[C@@H]3O)C[C@@H]12 238774884 FHVIQBPJQOGJSF-SRWQPGDOSA-N 448.859 0.223 30 1 ICEF COc1ccc(CNC2=CC(=O)c3c(O)c4c(c(O)c3C2=O)C[C@](C)(O)[C@H](O)[C@H]4O)cc1 1857617935 RKPYGLGLUCABFV-ZRBLBEILSA-N 441.436 0.861 30 1 ICEF CC(C)(O)C#CC#Cc1cc2c(s1)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C2 1857553555 NAHHEYFDXNUHIZ-LJQANCHMSA-N 438.527 0.529 30 1 ICEF CCC(=O)CCCCC(=NOS(O)(O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356286482 YXZMCNLNZVNZRV-NGBXAZJTSA-N 433.501 0.528 30 1 ICEF CSCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCCS)C(=O)O 26641440 KRBTUDHWPUQLNH-CVEARBPZSA-N 425.576 0.782 30 1 ICEF COc1ccc(S(=O)(=O)N2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1 49016976 LANNZBJXFWVJOU-OAHLLOKOSA-N 439.563 0.449 30 1 ICEF COc1ccc2c(c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c1ccccc14 2356847764 OZJNTRHEJUGEMQ-NSIKZVIISA-N 442.468 0.638 30 1 ICEF COc1cccc(CC(=NOS(O)(O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1 2356868713 XEVHKZOOAPCTRS-NZNQWUEYSA-N 441.480 0.240 30 1 ICEF CN1C(=O)C(C(=O)C[C@H](NC(CO)(CO)CO)c2cccs2)=C(O)[C@H]2C=CC=C[C@H]21 68565263 KQNVDUIXBVWEJJ-SOUVJXGZSA-N 434.514 0.449 30 1 ICEF biogenic C[C@@H]1OC(CC(=O)O)=CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@H](O)[C@@]3(O)[C@H](C)O1 2356643209 KXKAQNZWMODXGL-SOAXHQCASA-N 444.392 0.963 30 1 ICEF COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356461587 MNYVBVCMMNPLJI-YYDGMXKLSA-N 448.424 0.181 30 1 ICEF CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)[C@@H](O)c1nc2ccccc2s1 13526087 HMLVQZAFUCKYOV-YQQAZPJKSA-N 432.550 0.879 30 1 ICEF C[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O 13553866 YPNGEFMUSFEBOX-NEPJUHHUSA-N 444.462 0.334 30 1 ICEF CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 14692946 OJBCMLLFVXXDGS-ASZYWONMSA-N 440.489 0.237 30 1 ICEF endogenous,in-man CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1C[C@H]1N[C@@H]12 100824797 FYYFLQLTGIRCFH-BYPPANKOSA-N 449.467 0.984 30 1 ICEF COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O)cc3O2)cc1 2356708097 DMPZEZRVMODILP-JVFGBDHYSA-N 448.424 0.129 30 1 ICEF COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O 59772933 QRLWURDRMWEQGI-VSPLIZQESA-N 448.424 0.181 30 1 ICEF CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(Nc3nc(C)cs3)=C(C)C1=O)[C@@H]2COC(N)=O 169322772 GJMYQLAUNLWMMV-UFXUYFIRSA-N 431.474 0.267 30 1 ICEF COc1ccc(/C=C/C(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1 64437010 CWSOEENWBUNMFV-FGRWYNQPSA-N 446.452 0.779 30 1 ICEF CN(C)C(=O)O[C@H]1C[C@H](C(=O)NO)[C@@H](C(=O)N2CCN(c3ccccc3)CC2)N(C)C1 45261621 VPNMZNYQFRFELQ-BZSNNMDCSA-N 433.509 0.228 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(O)n[nH]c4c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c1cc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1C(F)(F)F 587218868 LWFQMDFAASDXGI-UWVGGRQHSA-N 427.339 0.757 30 1 ICEF COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95715492 ZETNCTBQDFCLHB-YYAJDYIMSA-N 433.505 0.139 30 1 ICEF CCN[C@@H]1[C@H]2C[C@@H]3[C@@H]4O[C@@H]4C[C@H](OC(C)=O)[C@]31[C@@H]1C[C@H]3[C@H](OC)C[C@@]2(O)[C@@]1(O)[C@@H]3OC 2356688462 AYAQENIAQZYPNY-HXDYIUOOSA-N 437.533 0.235 30 1 ICEF CCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O 169345650 JUWBVSDLGGZQQH-QLFBSQMISA-N 445.513 0.848 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccco4)C3=O)N1C[C@@H]1N[C@H]12 253632819 CHLQAFYPGKYCSD-UHCLFILCSA-N 428.445 0.656 30 1 ICEF COc1ccc(C2=CC(=O)c3c(cc(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3O)C2)cc1 2356499138 UMZFQCHAQFPSIV-UFWSDVQLSA-N 444.436 0.444 30 1 ICEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@H](C)CC)[C@H](OC(C)=O)[C@H](C)C[C@@H](O)[C@H]1O[C@@]1(C)[C@@H]2O 38656831 JBZUUXNUAXEKGK-RCQNHOPKSA-N 440.489 0.893 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]c(=O)[nH]c4c3)NC(=O)NC1=O)C2 64549442 HIGAESVQLVHANA-JOCHJYFZSA-N 431.408 0.451 30 1 ICEF CCSC1=C(OC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@@H](C#N)N3[C@H]2CO)N4C)C1=O 43683579 CWSQNKOXLQQHIV-TXLQLUPRSA-N 447.513 0.160 30 1 ICEF CC(=O)OC[C@H]1O[C@H](O[C@]2(C#N)C=CCC2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356617047 OTGMFSSRZWAHBG-WMDIELAYSA-N 439.417 0.698 30 1 ICEF C=CCOC(=O)N1[C@H]2C#CC=CC#C[C@]3(O)C(=O)C[C@H](C)[C@]24O[C@]43C2=CC(=O)C=C[C@]21OC 254209918 ZDRFLSYEIRVDEX-IQUXXACXSA-N 447.443 0.826 30 1 ICEF CCCC[C@H](NC(=O)CC)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](C=O)CCCNC(=N)N 2356451517 IUPWNLFIRQEDJV-IKGGRYGDSA-N 440.589 0.693 30 1 ICEF COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@@H]4[C@H]1[C@H]2C[C@@H]35 254113699 HTUFSRWDMKKSCW-JJZBBYPSSA-N 441.440 0.964 30 1 ICEF C=CCNC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12 27898665 FVWGTVYSFGDJTD-QGZVFWFLSA-N 446.577 0.909 30 1 ICEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)/C=C/C(=O)OC)CC[C@@]3(O)[C@@H]1C5 169361980 XLYMJHMHPGOKHV-QDOILGNYSA-N 440.496 0.946 30 1 ICEF O=C(Nc1cc(C2CCNCC2)ccn1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O 207079498 IVIBSXDLKKQASQ-KBPBESRZSA-N 425.467 0.490 30 1 ICEF COCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=Nc3cc(OC)cc(OC)c3)S[C@H]12 2356832893 JWZRPTNXAVIZIW-JSRQGNBESA-N 425.507 0.269 30 1 ICEF COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@H](C)N)cc1 72104726 FDIXDVXLQRQXTA-DJJJIMSYSA-N 442.472 0.819 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1C[C@H]1N[C@@H]12 100793753 BUTUCRPJIYGXMX-YDACGWLXSA-N 426.429 0.869 30 1 ICEF CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCS(C)(=O)=O 26729855 ZFGFVZBFASCKIP-ULQDDVLXSA-N 433.571 0.187 30 1 ICEF CC#CCOc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)C[C@H]2C(=O)NO)cc1 253640293 YCIYENASUWAOBH-FQEVSTJZSA-N 444.513 0.864 30 1 ICEF C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@H]12 31165874 QCLOIXSOULWMON-KBPCDBEDSA-N 432.425 0.553 30 1 ICEF C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@]3(O)CC[C@H](CCO)[C@@]2(O)[C@H]3O)cc1 85592240 JMNAGINVTANUSU-LGTZYOGKSA-N 438.517 0.268 30 1 ICEF biogenic,in-vitro CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@H]23)cc1 95795360 MEZRSQVRRGLIAD-PQNGQFLHSA-N 425.529 0.668 30 1 ICEF CC(=O)O[C@@H]1C[C@@H](C)O[C@]2(O[C@@H]3CC(=O)O[C@@H]3C3=C2C(=O)c2c(O)cccc2C3=O)[C@H]1O 137988046 DKQCCDMPFPKSEP-VQSJXVRMSA-N 444.392 0.580 30 1 ICEF CN1[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 13864480 QBPALYJSSCSGPL-IRXDYDNUSA-N 430.482 0.929 30 1 ICEF NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1cccc(C(=O)O)n1 36185328 SQJPEHITWWKEFP-GDBMZVCRSA-N 430.486 0.411 30 1 ICEF C=CCOCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1[C@H]3C=C[C@@H]([C@H]4C(=O)N(CCOCC=C)C(=O)[C@H]34)[C@@H]21 169692250 LYPUKYVKCBVAFZ-XIAHFCFYSA-N 440.496 0.656 30 1 ICEF C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@H]12)[C@H](O)[C@@H]1O[C@]13C 2356444636 BVJAAFMKQFCEEI-OVQZXHNRSA-N 434.441 0.583 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(O)nn4C)NC(=O)NC1=O)C2 96173519 YYHHTNFLRDIRJO-HSZRJFAPSA-N 445.435 0.873 30 1 ICEF N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cn3)C[C@@]2(O)CN)cc1F 1857599780 IQEGRQYYSXOUJI-RDJZCZTQSA-N 426.857 0.887 30 1 ICEF COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CNC(=O)[C@@H](C)N=C(N)N 13579747 RSQGFXXQWONHKL-UZLBHIALSA-N 449.511 0.065 30 1 ICEF COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)C[C@H]2C(=O)NO)cc1 13804701 DOIKBNWTWCOTKR-SFHVURJKSA-N 448.501 0.785 30 1 ICEF CN[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N 28246862 QBPBMRWURGJSSO-WTGUMLROSA-N 444.580 0.229 30 1 ICEF C=CCOCCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4[C@@H]5C(=O)N(CCOCC=C)C(=O)[C@@H]5[C@@H]34)[C@H]2C1=O 169301379 LYPUKYVKCBVAFZ-KKVUZGIASA-N 440.496 0.656 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cccc(Cl)c2)C1 29125173 NQEOGTKIDXDCGC-GJZGRUSLSA-N 439.904 0.782 30 1 ICEF CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2[C@H](OC(C)=O)[C@](C)(O)[C@@H]3[C@@H]2OC(=O)[C@H](C)[C@@H]12 2356331553 KGJXPQCLJJWERC-YFAUCVBSSA-N 438.473 0.647 30 1 ICEF COc1cccc(CC(=NOS(O)(O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1 2356868711 XEVHKZOOAPCTRS-BFYSQQLMSA-N 441.480 0.240 30 1 ICEF CC(=O)C1=C(O)[C@]2(O)[C@@H](C[C@@H]3[C@@H](C(=O)c4c(O)cccc4[C@@]3(C)O)[C@H]2O)[C@H](N(C)C)C1=O 169304010 ZOFNMURYQZLKHZ-FXXQDWEPSA-N 445.468 0.054 30 1 ICEF OC[C@H]1O[C@@H](Oc2ccc(C#CC/C=C/c3ccc(O)c(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O 238768782 UETUONGUDAJZRS-QLELNMFVSA-N 444.436 0.437 30 1 ICEF CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1 95798100 BUGGIOUNYRRLMX-HWBMXIPRSA-N 432.524 0.735 30 1 ICEF NC(N)=NC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21 27184135 RDSILLSRNVMQDD-SFHVURJKSA-N 435.484 0.200 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(F)cc4)C3=O)N1C[C@H]1N[C@H]12 100960286 WYKIBPXVIFHISJ-SKVLZSBVSA-N 428.420 0.641 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C[C@]1(CO1)[C@@H]1[C@H](O)[C@@H]3O[C@@]3(C)[C@H]12 2356625151 CENDVHAKXFHGQA-ALBZTGEYSA-N 434.441 0.443 30 1 ICEF CN[C@@H]1C[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@H]3OC(=O)C[C@@H]3O[C@@H]2C)O[C@@H](C)[C@H]1O 2356797351 NVDVGEYHDRXWNO-FEAYXTSKSA-N 443.452 0.969 30 1 ICEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1 586940111 IVOZCRIZGUIREN-SFHVURJKSA-N 427.446 0.753 30 1 ICEF C[C@@H]1CO[C@](O)(OC2=C(c3ccc(O)c(O)c3)Cc3cc(O)cc(O)c3C2=O)[C@@H](O)[C@H]1O 2356564640 WJSBXQGFCFEBLF-SKBWDPAFSA-N 446.408 0.710 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@@H](C(=O)Nc2ccc(Cl)cc2)C1 42964447 MVEYUWCKAGQITF-LSDHHAIUSA-N 439.904 0.782 30 1 ICEF COC[C@@H]1COc2ccc(C#C[C@]3(O)CCN(C)C3=O)cc2-c2nc(C(N)=O)sc21 219457157 HEUCMYWAAXQSAN-ASSNKEHSSA-N 427.482 0.976 30 1 ICEF N#Cc1cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1C(F)(F)F 587218867 LWFQMDFAASDXGI-NXEZZACHSA-N 427.339 0.757 30 1 ICEF OC[C@H]1O[C@H](Oc2ccc(C#CCC=Cc3ccc(O)c(O)c3)cc2O)[C@@H](O)[C@H](O)[C@H]1O 2356597766 UETUONGUDAJZRS-LILXYRQWSA-N 444.436 0.437 30 1 ICEF COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O)cc3O2)cc1 2356708098 DMPZEZRVMODILP-SPAGYVKCSA-N 448.424 0.129 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@H]1N[C@H]12 43427223 GJMYQLAUNLWMMV-GPDSCWOESA-N 431.474 0.267 30 1 ICEF CC(C)(C#N)c1cc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C#N)c1 299853977 SENNRTZYHFPXIH-NAHJCDBISA-N 432.429 0.338 30 1 ICEF CCSC1=C(OC)C(=O)C2=C(C1=O)[C@H](CO)N1[C@@H](C2)[C@H]2[C@H](C(=O)O)C[C@@H]([C@@H]1C#N)N2C 43683279 UCPAYXLGVTZITI-QBEQGLCCSA-N 447.513 0.160 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccco4)C3=O)N1C[C@@H]1N[C@@H]12 253632818 CHLQAFYPGKYCSD-PBZLHEIMSA-N 428.445 0.656 30 1 ICEF Cn1ncc2c(N3CCC(C)(C#N)CC3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc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c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@]1(O[C@H](O)C[C@@H]1C)[C@]2(C)C=O 2356521528 BKVDLKMFIMONNH-DRVKNHMKSA-N 436.457 0.950 30 1 ICEF CCc1ccc(C2=C(CO)C(=O)[C@]3(O2)C(=O)N[C@@](OC)(C(=O)c2ccccc2)[C@@H]3O)o1 2356856667 SCOKKIFHVKIXRY-CEMLEFRQSA-N 427.409 0.600 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4cccs4)C3=O)N1C[C@H]1N[C@H]12 58525158 DKOJDUZFYXNOAA-DXFKNONWSA-N 431.470 0.668 30 1 ICEF CC(=O)O[C@@H]1[C@H]2[C@@H]3O[C@@H]3C(=O)[C@](C)(O)C[C@@H](C)C(=O)C3=C4O[C@@]1(C)[C@@H](C)C[C@]42OC3=O 2356341123 GSCABGMYOXXZMX-WXYLQQMPSA-N 434.441 0.609 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C[C@]1(CO1)[C@@H]1[C@H](O)[C@@H]3O[C@]3(C)[C@@H]12 2356625152 CENDVHAKXFHGQA-DRZGNELRSA-N 434.441 0.443 30 1 ICEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2C 28825092 GEKJAYDKEVECQC-QGZVFWFLSA-N 436.516 0.904 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@@H](C(=O)Nc2cc(F)cc(F)c2)C1 42965857 DLWWFJDWGMGDBA-LSDHHAIUSA-N 441.439 0.406 30 1 ICEF CC(=O)C1=C(O)[C@@]2(O)[C@@H](O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@H](N(C)C)C1=O 40609670 ZOFNMURYQZLKHZ-SJUACTMFSA-N 445.468 0.054 30 1 ICEF C=CCC(=O)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)C[C@H](Cc1ccccc1)N2 82205419 XHULGFNOZAFDPF-SFHVURJKSA-N 439.516 0.894 30 1 ICEF CO[C@]12[C@H]3N[C@H]3CN1c1c(O)c(C)c(N=C3C=CC(=O)C=C3)c(O)c1[C@@H]2COC(N)=O 169307343 BUTUCRPJIYGXMX-NBEPNCHPSA-N 426.429 0.869 30 1 ICEF Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C#N)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O 587273677 FNFFNSBCDIGXMV-YUAHOQAQSA-N 444.404 0.045 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1[C@H](OC(C)=O)[C@@H]3O[C@]3(C)[C@]12O 2356595876 WGZVUXQFHASBJA-SNRZJBNFSA-N 434.441 0.487 30 1 ICEF C[C@@H]1OC(CC(=O)O)=CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@@]3(O)[C@H](C)O1 2356643208 KXKAQNZWMODXGL-IUAUYFAVSA-N 444.392 0.963 30 1 ICEF COC(=O)c1ccc2nc(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)[nH]c2c1 586940438 RDVUOWFVKBOQNS-UHFFFAOYSA-N 427.442 0.816 30 1 ICEF COc1cc(C=C2Oc3cc(O)ccc3C2=O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356704181 JSHCIPDYXUVMEC-YYDGMXKLSA-N 446.408 0.196 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@@H](C(=O)Nc2ccc(F)c(F)c2)C1 58586254 LAIYNFNDJADVDG-IUODEOHRSA-N 441.439 0.406 30 1 ICEF c1ccc(B2OC[C@@H]([C@@H]3OB(c4ccccc4)O[C@@H]4COB(c5ccccc5)O[C@H]34)O2)cc1 195516543 FBFPLFGAIISYPJ-KIHHCIJBSA-N 439.878 0.787 30 1 ICEF CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95700423 IWSDCRFPQVKWDW-NARAOEGZSA-N 438.546 0.666 30 1 ICEF C=C[C@@H]1C[C@H](C)C[C@H](C)[C@@H]1c1c(O)ccn(O[C@@H]2C(C(=O)OC)=C[C@H](O)[C@@H](O)[C@@H]2O)c1=O 2356410705 BHUFOFQGYXAGAC-BJIUTLMESA-N 449.500 0.499 30 1 ICEF N#Cc1cc2nc(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c2cc1C(F)(F)F 587221992 XHZKRIMMCRCNMZ-ZJUUUORDSA-N 427.339 0.757 30 1 ICEF N#Cc1cc(Br)c2[nH]c(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)nc2c1 587221985 XHFDRTJBIQFIGE-VHSXEESVSA-N 438.238 0.501 30 1 ICEF N[C@@H](CNC(=O)[C@H](CS)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)Cc1ccccc1 40898200 KYTVYAHITKWPQZ-QYZOEREBSA-N 444.557 0.966 30 1 ICEF CN(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@@H]23)cc1 95798104 BUGGIOUNYRRLMX-WRALFONMSA-N 432.524 0.735 30 1 ICEF C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1 195410919 ALTUWMIHRGZALH-BQBMVXNTSA-N 425.485 0.784 30 1 ICEF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@]23O[C@@H]2[C@H](O)[C@](C)(O)[C@@H]3[C@@H]2OC(=O)[C@@H](C)[C@@H]12 2356385566 QLUMLFDCNGPCGF-NLGROZSTSA-N 438.473 0.647 30 1 ICEF OC[C@H]1O[C@H](Oc2ccc(C=CCC#Cc3ccc(O)c(O)c3)cc2O)[C@@H](O)[C@H](O)[C@H]1O 2356614499 XHAZYUUVRIGQQU-LILXYRQWSA-N 444.436 0.437 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(F)cc4)C3=O)N1C[C@H]1N[C@@H]12 100825066 WYKIBPXVIFHISJ-YDACGWLXSA-N 428.420 0.641 30 1 ICEF CC/N=C(/O)[C@@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@H]1O 328577352 UQERKZWKUCVXID-GPINWOSQSA-N 427.465 0.659 30 1 ICEF in-vitro O=C(NO)[C@H](CCCCNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1 40953726 HKMHBYGNETWHNU-KRWDZBQOSA-N 441.531 0.988 30 1 ICEF CCCSc1nc(N/N=C/c2cccc(O)c2)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1 473113354 IYFJEZZMXGJZFM-ASPHORIHSA-N 445.505 0.903 30 1 ICEF CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSCC(=O)O)C(=O)NO 27088013 TYJBGENTPREPBV-PMPSAXMXSA-N 439.534 0.801 30 1 ICEF CC(=O)NCCNc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N 38151258 KXABTDJSBKARGL-UHFFFAOYSA-N 430.490 0.417 30 1 ICEF CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1 2356873911 YKBVQWPDYIVMKX-HIQPNHAWSA-N 448.564 0.182 30 1 ICEF C/C(=N\NC(=N)N)c1cc(NS(=O)(=O)c2ccccc2)cc(/C(C)=N/NC(=N)N)c1 66258510 BHYNYZPTCPONLZ-ASIDMNOUSA-N 429.510 0.902 30 1 ICEF Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 17210513 XJNBFEOSRVOEOE-WKHGPKRUSA-N 438.436 0.928 30 1 ICEF C=C1C(=O)O[C@H]2/C=C(/CO)[C@@H]3O[C@@H]3[C@@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 169313671 XUMWIQSSHLAZBI-PWELXLJISA-N 434.441 0.753 30 1 ICEF N#C[C@H](O[C@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356629382 BYILEHCAHZEAIX-JBHGGXTISA-N 447.396 0.049 30 1 ICEF CC[C@H]1C[C@@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O 40380690 YTHWUFHBFGDLOL-KQLUNHJHSA-N 445.468 0.083 30 1 ICEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2ncc(C#CC3CC3)cc2C1=O 95701714 JELJHMZLDQOPAS-VCBZYWHSSA-N 435.546 0.955 30 1 ICEF O=C1CN(CCN2CCOCC2)C(=O)[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1 40956629 HEVVUWRHKWAMQG-NRFANRHFSA-N 427.482 0.096 30 1 ICEF CC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95700434 IWSDCRFPQVKWDW-QCBUCWTNSA-N 438.546 0.666 30 1 ICEF C=CCN1[C@H](C(=O)OC)CN(Cc2cn(Cc3ccc(F)cc3)nn2)CCS1(=O)=O 96019586 NUYFVOJIYZVFCY-SFHVURJKSA-N 437.497 0.641 30 3 ICEF C[C@@H]1OC(=O)c2c(O)cc(OC[C@@H](O)CO)cc2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C 169331963 ONVZKBCMEQYVSA-LKKMDSCSSA-N 436.457 0.570 30 1 ICEF C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](OC(C)=O)[C@@H]3CO)C[C@H](OC(=O)C(=CC)CO)[C@H]12 2356502125 YKVCJTRWZUQRKG-SNAABIAUSA-N 438.473 0.816 30 1 ICEF O=C[C@H](CC(=O)O)NC(=O)[C@H]1CC[C@@H]2CC[C@@H](NC(=O)OCc3ccccc3)C(=O)N21 27073152 XIRMOFASBSHNNU-MWDXBVQZSA-N 431.445 0.593 30 1 ICEF CCCC[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O 40897507 IGSDPOWPZMHWBE-BVCQXIBHSA-N 433.457 0.227 30 1 ICEF N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C(=O)N1 64553003 HAUFVTOXNBPOCA-SNRMKQJTSA-N 427.480 0.884 30 1 ICEF C=CCOCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(CCOCC=C)C(=O)[C@@H]21 169301377 LYPUKYVKCBVAFZ-UXGBMSEJSA-N 440.496 0.656 30 1 ICEF COc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 59772739 GGEYANQDEGRTLH-MTZONIEDSA-N 448.424 0.181 30 1 ICEF CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4cccnc4)C[C@H]23)cc1 95798101 BUGGIOUNYRRLMX-TZBSWOFLSA-N 432.524 0.735 30 1 ICEF CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1 2356873913 YKBVQWPDYIVMKX-KUWJAQDOSA-N 448.564 0.182 30 1 ICEF COc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1Cl 95581837 JNEZRDXYUBGOKN-PLCCKCANSA-N 449.855 0.128 30 1 ICEF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](NN2C(=O)c3ccccc3C2=O)[C@@H]1C=O 169302990 GXWYGSHMALEUBV-GBESFXJTSA-N 435.436 0.740 30 1 ICEF CSCCCCCC/C(=N/S(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238770056 AAZGRNWNQZKDOW-RFEZBLSLSA-N 433.570 0.034 30 1 ICEF CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cnc(Cl)c4C[C@H]3C[C@@H]12 66113507 NIGRMMFFCAPFEH-YYFXRHHDSA-N 449.847 0.169 30 1 ICEF CC(=O)O[C@H]1C[C@H](C)O[C@]2(O[C@H]3CC(=O)O[C@H]3C3=C2C(=O)c2c(O)cccc2C3=O)[C@H]1O 85559454 DKQCCDMPFPKSEP-CRSIVXOJSA-N 444.392 0.580 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4cccc(C#N)c4)C3=O)N1C[C@H]1N[C@H]12 100961584 MNALMQJEKOTUJP-GTUCUNSHSA-N 435.440 0.374 30 1 ICEF CC[C@H](C)C(=O)O[C@@H]1C[C@]2(CO)O[C@@H]2C=C[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12 2356382873 QSIRXVCYRWDSQH-ACIZIILRSA-N 436.457 0.977 30 1 ICEF CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1 84796181 SSLIGHRGRCXZAL-OFQRWUPVSA-N 445.538 0.573 30 1 ICEF CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CN)SC(C)(C)[C@@H]2C(=O)NO)cc1 3817228 XNLVNQQMTWGGIM-HOCLYGCPSA-N 427.548 0.806 30 1 ICEF C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 33918329 XUMWIQSSHLAZBI-DGUGZQJVSA-N 434.441 0.753 30 1 ICEF COC1=CC(=O)C=C(N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)C1=O 49640371 VHXPABFLOHTGIK-UHFFFAOYSA-N 425.445 0.917 30 1 ICEF CC(C)C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)NCC#N 82061291 JGISPVOYLGCPGC-SFHVURJKSA-N 435.550 0.407 30 1 ICEF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)NC3CC3)cccc12 27895452 DPOGHIDJYRVWOX-QGZVFWFLSA-N 446.577 0.885 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@H]1CN[C@H](C(=O)Nc2cccc(Cl)c2)C1 58599187 NQEOGTKIDXDCGC-CABCVRRESA-N 439.904 0.782 30 1 ICEF Cc1cc(C)cc(N=C2N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@H]3S2)c1 2356811360 BNRGRQABUAAMSB-OMQSBVIBSA-N 448.589 0.555 30 1 ICEF C[C@@H]1CN(C(=O)C2(C#N)CC2)C[C@@H]1Nc1c(C(N)=O)cnn2cc(-c3ccnn3C)nc12 1772641376 XEFWFJQOTIIDJO-OCCSQVGLSA-N 433.476 0.791 30 1 ICEF CCCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356868604 XDRONYWVTYLXRW-DGVSKKNDSA-N 445.556 0.793 30 1 ICEF CCC[C@H]1O[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)=CC3=O 83922337 VUCLOMKZKFWQMS-ALLVBVCWSA-N 434.441 0.302 30 1 ICEF in-vitro C[C@@H]1OC(CC(=O)O)=CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1 238744908 KXKAQNZWMODXGL-MWJKMEIESA-N 444.392 0.963 30 1 ICEF CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)[C@@H]3C(=Cc4c(Cl)ccc(O)c4[C@@H]3O)C[C@H]12 2356692002 FHVIQBPJQOGJSF-JFUNXDSFSA-N 448.859 0.223 30 1 ICEF Cc1cc(C)cc(N=C2N[C@H]3[C@@H](S2)[C@H](C(=O)NCCN2CCOCC2)C[C@@H](O)[C@H]3O)c1 2356811361 BNRGRQABUAAMSB-WAPOTWQKSA-N 448.589 0.555 30 1 ICEF CN[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N 28254512 QBPBMRWURGJSSO-WCIQWLHISA-N 444.580 0.229 30 1 ICEF CN[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N 28254649 QBPBMRWURGJSSO-FYQPLNBISA-N 444.580 0.229 30 1 ICEF C=CCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H](CCO)C[C@H](CC)CO)cc1 85592250 ZZQWGYFIVPCKEK-BMCPMOKYSA-N 440.533 0.778 30 1 ICEF biogenic,in-vitro C=C1[C@H](O)[C@]23[C@H](O)[C@@H]1C[C@H](O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@H](OC(C)=O)[C@@]3(O)O[C@@H]2OC 2356418518 LFLIJTKINZDKGG-XPSJPELKSA-N 438.517 0.711 30 1 ICEF C=C1C(=O)O[C@@H]2[C@H]3O[C@@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@@H](OC(=O)C(=CC)CO)[C@@H]12 2356664751 HBDNBUUSZXFTAB-SSHXTSQHSA-N 438.473 0.816 30 1 ICEF COc1cc(O)cc(O)c1C(=O)C=Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356766337 XFTTZTFVVSTHCE-YYDGMXKLSA-N 448.424 0.181 30 1 ICEF C=C[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@@H]3CC[C@]12C 299848465 QRMSSNGYWMVNBN-SKTXEJRQSA-N 446.562 0.903 30 1 ICEF C[C@@H]1CN(C(=O)C2(C#N)COC2)C[C@@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)nc12 1772586716 JFVFQHPIFSEZMB-DOMZBBRYSA-N 449.475 0.028 30 1 ICEF CN(C)/C=N/c1ncnc2c1ncn2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 1857644518 BRJJFRIYSWVUDW-BHGWPJFGSA-N 430.494 0.054 30 1 ICEF COc1cc2c(cc1OC)[C@@]13CCNC[C@@]45O[C@@H]4CO[C@H]4CC(=O)N2[C@@H]1[C@H]4[C@H]5CC3=O 2356752413 MUZDJEBALWQQOO-UVSZLAHOSA-N 426.469 0.795 30 1 ICEF CCCCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1 101345265 HDMAMPJZZMETIV-XLGNRPJKSA-N 428.574 0.128 30 1 ICEF C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(=O)N1CC(F)(F)C1 215750649 FWWIFRYGVBJYNO-LJQANCHMSA-N 434.374 0.761 30 1 ICEF CC[C@@H]1C[C@H]1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O 40380691 YTHWUFHBFGDLOL-OVTJRCBCSA-N 445.468 0.083 30 1 ICEF COc1ccc(NC(=O)[C@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 72140733 ZHQSKAFGYMGVFQ-GOEBONIOSA-N 435.485 0.137 30 1 ICEF CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSCC(N)=O)C(=O)NO 27078506 KUCCKIXXTYTZHG-PMPSAXMXSA-N 438.550 0.202 30 1 ICEF C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O/C(=C/c2ccc(O)c(O)c2)C3=O)[C@@H](O)[C@@H](O)[C@H]1O 59775064 SMAKMLPEIWBYJR-LSATZMAOSA-N 432.381 0.626 30 1 ICEF C=CCNC(=O)N[C@@H]1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(N)=O)N(C(=O)C=C(C)C)C1 2356337310 XLFXWUAXYYWIOG-QRVBRYPASA-N 441.532 0.620 30 1 ICEF N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1 20059758 AXODPAQQLAXSFF-MRXNPFEDSA-N 442.563 0.364 30 3 ICEF COc1cc(O)c(C(=O)/C=C/c2ccccc2O)c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 59773281 DBDVNEPYCHFXLY-HCXJNEMWSA-N 448.424 0.181 30 1 ICEF C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](O)C(C)=C1C(=O)[C@H]3O[C@]3(C)[C@H]12 103886386 QCLOIXSOULWMON-KBSBDCIJSA-N 432.425 0.553 30 1 ICEF C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@]12[C@@H](OC)O[C@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2OC(C)=O 2356564399 NFFBZRSGDIZVNS-LZGDGMGLSA-N 436.501 0.919 30 1 ICEF COc1ccc(-c2c(C#N)c(O)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(=S)c2C#N)cc1 254130742 GFJRFAJLSBWSEG-PVEBQJOJSA-N 445.453 0.315 30 1 ICEF C[N+](C)(CCNC(=O)CNC(=O)CNC(=O)C[N+]1(C)CCCCC1)Cc1ccccc1 40498349 LZKXPYWSXJKWGV-UHFFFAOYSA-P 433.597 0.242 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@H]1N[C@H]12 253633477 GJMYQLAUNLWMMV-MXYJRSTJSA-N 431.474 0.267 30 1 ICEF CC1=C(N2CC2)C(=O)C(CCCC2=C(N3CC3)C(=O)C(C)=C(N3CC3)C2=O)=C(N2CC2)C1=O 100836057 GCANUHANNLECMB-UHFFFAOYSA-N 448.523 0.779 30 1 ICEF Cc1ccccc1C#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)s1 1857554012 SMERLNWZQNOFHL-XXLQSDOLSA-N 437.539 0.605 30 1 ICEF Cc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)c(C)c1 29124787 RIDKUVGSGZYIDG-RDJZCZTQSA-N 433.513 0.745 30 1 ICEF C#CNC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(OCCN(C)C)cc2)c(=O)n1CC 101204574 KCJLPAPNPPTIHO-XBJGNNPPSA-N 425.514 0.101 30 1 ICEF CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32CO)[C@@H]1C 200199750 LYJKREGDQDJIDC-SMXDXXKISA-N 433.457 0.485 30 1 ICEF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCS)NC=O 28107395 ZEJBDSSSIBUONH-KSZLIROESA-N 437.562 0.852 30 1 ICEF NC(=O)CC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 26721044 HOBHDOQQANJKTI-MOPGFXCFSA-N 440.500 0.808 30 1 ICEF CCOc1ccnc(C)c1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O 73222142 NPIIHGBZZWTENO-PREXVCJDSA-N 433.896 0.729 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccco4)C3=O)N1C[C@H]1N[C@H]12 169309385 CHLQAFYPGKYCSD-PJXUTVNXSA-N 428.445 0.656 30 1 ICEF CN[C@@H](C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N)c1ccccc1 28254706 YFZGQCIWHNOINC-AKHDSKFASA-N 430.553 0.359 30 1 ICEF C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(I)c3c(Cl)ccnc32)[C@@H]1O 1857652389 QVFPORQLFAREET-QEGRKFQGSA-N 434.617 0.909 30 1 ICEF COc1cc(C(=O)C=Cc2ccc(O)cc2)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356598974 IOHGFLXNNQOTLM-TWGBQZSLSA-N 432.425 0.476 30 1 ICEF CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@H](CC(C)C)N[C@@H](C=O)CCCNC(=N)N 14949098 JEQVYCMCKPVWJE-IKGGRYGDSA-N 426.562 0.015 30 1 ICEF in-vitro CCCc1c(OC[C@H](O)CN[C@@H](CS)C(=O)NCC(=O)O)ccc(C(C)=O)c1O 27901625 UHECNLNKYCUOPV-DOMZBBRYSA-N 428.507 0.376 30 1 ICEF C[C@@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)CC#N)C1 1772612786 ARBSKQIYVMKMRK-JOCHJYFZSA-N 449.519 0.620 30 1 ICEF C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(CCC(=O)OCC)C(=O)[C@@H]3CC[C@@H]12 101579490 MRWOZXSPTLWVMH-TZRAISAUSA-N 434.489 0.479 30 1 ICEF CCCCOc1ccc(S(=O)(=O)N2C=C(NN3CCNCC3)C[C@@H]2C(=O)NO)cc1 169716249 IIKWXGAHGMGLSQ-GOSISDBHSA-N 439.538 0.385 30 1 ICEF CN[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N 28247137 QBPBMRWURGJSSO-YSTOQKLRSA-N 444.580 0.229 30 1 ICEF CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)c(C(F)(F)F)c2CCO3)C1=O 219493512 DQSPPIIGNCVKFO-IBGZPJMESA-N 434.374 0.870 30 1 ICEF CC(=O)O[C@@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@]12C 40741404 WATWLDKGADRFCJ-NLTFVYGUSA-N 426.506 0.733 30 1 ICEF CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@]23O[C@@H]2[C@H](OC(C)=O)[C@](C)(O)[C@@H]3[C@@H]2OC(=O)[C@@H](C)[C@H]12 2356331547 KGJXPQCLJJWERC-CZCNIPNTSA-N 438.473 0.647 30 1 ICEF O=C(NO)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1 1857542862 HPPQTJSDCSGPAX-GOTSBHOMSA-N 449.507 0.999 30 1 ICEF O=C(NO)[C@H]1C[C@@H](CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 40952761 JUKNHBAVDHQUJP-CUWPLCDZSA-N 443.548 0.447 30 1 ICEF CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@H]2C(=O)NO)cc1 58596220 PDYICDUZWJCQQF-YJBOKZPZSA-N 427.523 0.835 30 1 ICEF CC[C@H](O)C=C[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O 2356434859 GZAYJWNDYQINEI-CACNVAKVSA-N 431.441 0.003 30 1 ICEF COc1cc2c(cc1OC)[C@@]13CCNC[C@@]45O[C@@H]4CO[C@@H]4CC(=O)N2[C@@H]1[C@H]4[C@H]5CC3=O 2356752411 MUZDJEBALWQQOO-DMEIDYGKSA-N 426.469 0.795 30 1 ICEF N#Cc1cc(Br)c2[nH]c(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2c1 587220672 SDADAYPFANDQFH-UWVGGRQHSA-N 438.238 0.501 30 1 ICEF NNS(=O)(=O)CCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO 1911571787 WVDCVJLTZCJMFH-UHFFFAOYSA-N 438.239 0.233 30 1 ICEF CCN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@H](O)[C@@H]3C[C@@H]12 2356697182 ACUHVLGCKCECIE-DLAZVHBWSA-N 444.440 0.002 30 1 ICEF CCN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@H](O)[C@H]3C[C@@H]12 2356697189 ACUHVLGCKCECIE-ZNSJMTTJSA-N 444.440 0.002 30 1 ICEF CCOc1ccc(NC(=O)[C@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 169727381 HJIOQYKVVYVGNX-NVXWUHKLSA-N 449.512 0.527 30 1 ICEF C=C(C(=O)O)[C@H]1[C@@H](OC(=O)/C(=C/CO)CO)C[C@](C)(O)[C@H]2C[C@H](OC(C)=O)C(C)=C[C@H]12 35454637 SZEJLTUYAYNYRI-UJWZXZJFSA-N 438.473 0.735 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCc4cccs4)C3=O)N1C[C@H]1N[C@H]12 101374071 YOPKARJAZFUKEZ-DXFKNONWSA-N 430.486 0.241 30 1 ICEF CC(C)(C#N)c1cc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)(C)C#N)c1 299853976 SENNRTZYHFPXIH-KSPMYQCISA-N 432.429 0.338 30 1 ICEF CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCCc4ccco4)C3=O)N1C[C@H]1N[C@H]12 473234868 DHELVIXTUBOIOD-RQPRICHHSA-N 428.445 0.229 30 1 ICEF C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@H](c4ccc(F)cc4)O[C@H]32)c2nc(N)[nH]c(=O)c21 27179749 PKFQDQFSBJWYQJ-TUXNIGETSA-N 445.407 0.166 30 1 ICEF CC[C@@H](O)/C=C/[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O 85553152 GZAYJWNDYQINEI-DBOQBXHASA-N 431.441 0.003 30 1 ICEF CSCCCCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO 95636111 ANHWBEMAUJKCQI-MEYHHWGLSA-N 449.569 0.171 30 1 ICEF in-vitro COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95715483 ZETNCTBQDFCLHB-GGXPGOJBSA-N 433.505 0.139 30 1 ICEF CC#CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C 28825091 RTLMDPZJJMPFHI-KRWDZBQOSA-N 434.500 0.730 30 1 ICEF CCNC(=O)[C@H]1C[C@H](n2cnc3c(N)nc(C#Cc4nccs4)nc32)[C@H](OC)[C@@H]1OC 26166036 QZTFHWRRWQNPAM-NQERCMRGSA-N 441.517 0.992 30 1 ICEF COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(C)=O)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95727844 UXJCMGNFVLEAIC-RZQQEMMASA-N 438.546 0.931 30 1 ICEF COC(=O)[C@H](COC(=O)c1ccc(C)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C 13442640 FRSFADOLCKIPKG-JYJNAYRXSA-N 439.534 0.208 30 1 ICEF CSCC[C@H](NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O)C(=O)O 13779370 LITPKWHXBVRJFG-GJZGRUSLSA-N 432.410 0.983 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(F)cc4)C3=O)N1C[C@@H]1N[C@@H]12 100825067 WYKIBPXVIFHISJ-YDBSYXHISA-N 428.420 0.641 30 1 ICEF N=C(N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(N)=O 95582728 ISWGHAHDEZLEFR-SJORKVTESA-N 428.493 0.127 30 1 ICEF CCC#CCOc1ccc(CCNC(=O)[C@H](CCC(=O)O)NS(C)(=O)=O)cc1OC 103176690 WDPCEEYEKATBOM-INIZCTEOSA-N 440.518 0.929 30 1 ICEF COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)C[C@@H]2C(=O)NO)cc1 13804698 DOIKBNWTWCOTKR-GOSISDBHSA-N 448.501 0.785 30 1 ICEF O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)N1CCOCC1 114992344 IPGYLRSWQIVTNG-IBGZPJMESA-N 435.502 0.750 30 1 ICEF CN(C)C1(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1 1857619574 CABOMMUIXDDELT-HXUWFJFHSA-N 446.529 0.420 30 1 ICEF CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(C)c4O)[C@](C)(O)[C@@H]3C[C@H]2[C@H](N)C1=O 100306290 VNOIAPLEVDWURG-AGZKDWQHSA-N 429.425 0.438 30 1 ICEF in-vitro N=C(N)NCCC[C@@H](C=O)NC(=O)CN(CCCc1ccccc1)C(=O)[C@H]1CCCCN1 26570982 WYULDZBZITVKLJ-VQTJNVASSA-N 444.580 0.537 30 1 ICEF CC(=O)C1=C(O)[C@]2(O)[C@H](C[C@H]3[C@@H](C(=O)c4c(O)cccc4[C@@]3(C)O)[C@H]2O)[C@H](N(C)C)C1=O 58550046 ZOFNMURYQZLKHZ-SBIMHLCZSA-N 445.468 0.054 30 1 ICEF C=C1C(=O)O[C@H]2/C=C(\CO)[C@@H]3O[C@@H]3[C@@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 169313670 XUMWIQSSHLAZBI-NEDCWAJMSA-N 434.441 0.753 30 1 ICEF COc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](OC(C)=O)[C@@H]2C(=O)NO)cc1 13537281 IISMJBOLNRKABL-JJXSEGSLSA-N 444.462 0.025 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@@H]1N[C@@H]12 140417158 GJMYQLAUNLWMMV-SHNIBNMDSA-N 431.474 0.267 30 1 ICEF O=C(/C(O)=C/c1cccc(O)c1)c1ccc(O)cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238782865 KVWSGVFEKANSIE-XJCGYIFRSA-N 434.397 0.058 30 1 ICEF CN1C(=O)C(C(=O)C[C@H](NC(CO)(CO)CO)c2cccs2)=C(O)[C@@H]2C=CC=C[C@@H]21 4261478 KQNVDUIXBVWEJJ-ILXRZTDVSA-N 434.514 0.449 30 1 ICEF biogenic CC[C@@H]1C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@](C)(O)[C@H](C)[C@H]1OC(C)=O)C2=O 238760412 BRHFNKAWPNHEJL-NAIAUTCVSA-N 425.478 0.631 30 1 ICEF CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@@H]1/C(N)=N\O 64549063 CSSLPPAJDGQCKV-HOAHRNSTSA-N 433.396 0.977 30 1 ICEF C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CN(C)C)O2 95727284 IETMJYNZSFQWMW-WOCWXWTJSA-N 446.548 0.054 30 1 ICEF CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O 147191211 KMOYVYIQCXEQDG-OAHLLOKOSA-N 436.451 0.556 30 1 ICEF in-vitro C=C1C(=O)O[C@@H]2C[C@H](CO)C=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)CC(C)C)[C@H]12 2356617772 QPBUKUPRAWUHCJ-IAUVXFCSSA-N 438.473 0.862 30 1 ICEF CC(=O)C1=C(O)[C@H](N(C)C)[C@@H]2C[C@@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O 85559999 ZPHAATWBCGBELI-HBPSIPAMSA-N 443.452 0.889 30 1 ICEF biogenic COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)cc3O2)cc1 2356708096 DMPZEZRVMODILP-BDCMKUQMSA-N 448.424 0.129 30 1 ICEF COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(/C(N)=N/O)cc2)cc1 34047418 HTYBLKDBXIVZAV-UHFFFAOYSA-N 436.490 0.919 30 1 ICEF C=C1C(=O)O[C@H]2[C@H]3[C@@H](C=O)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12 40873141 MBXJTNWCNHRTMO-CCEUUYIBSA-N 436.457 0.474 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccc4)C3=O)N1C[C@@H]1N[C@H]12 253685956 IQIWIPWLKJCYNJ-DWXWKNJNSA-N 425.441 0.607 30 1 ICEF CO[C@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@H]1N[C@H]12 43427225 GJMYQLAUNLWMMV-ATEKAGDGSA-N 431.474 0.267 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccn4)C3=O)N1C[C@@H]1N[C@@H]12 43427231 LYVLINMZQOELCD-YDBSYXHISA-N 426.429 0.002 30 1 ICEF CCCSc1nc(N/N=C/c2ccccc2O)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1 473115353 SHLIQKRSDGJQKF-MPNFUSODSA-N 445.505 0.903 30 1 ICEF COC(=O)C1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC(=O)Nc3cccc(C#N)c3)[C@H]2O)CC1 2356808955 ALNMORRKCYGSRI-QTVCLEQKSA-N 430.461 0.418 30 1 ICEF C[C@H](O)CC[C@H](O)[C@]1(O)CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C 2356446784 FDZMMHBSHLOAOA-PMPNAPKGSA-N 438.561 0.828 30 1 ICEF COCC#CC[C@H](NS(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)O 13862455 QIKCPSHYSFYKBM-INIZCTEOSA-N 425.463 0.322 30 1 ICEF CC(=O)O[C@H]1[C@H](O)[C@]23COC(=O)C2=CC[C@@H]2[C@@H]3[C@@](C)(CC(=O)[C@]23C(=O)O[C@@H]2O[C@@H]23)[C@H]1C 2356497740 XQKHILOUKZHAPW-NGQFSJTASA-N 432.425 0.282 30 1 ICEF CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NO 84671692 ODMOSMMJOUTWGM-BZSNNMDCSA-N 430.509 0.043 30 1 ICEF O=C(O)C[C@@H]1OCC=C2CN3CC[C@@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@@H]35 169690118 IVEMPCACOMNRGI-IQPSYJFZSA-N 427.413 0.035 30 1 ICEF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1 33955938 VMXQTEKZPPIWMS-YKCILCNNSA-N 448.424 0.181 30 1 ICEF CCN[C@@H]1[C@H]2C[C@@H]3[C@@H]4O[C@@H]4C[C@H](OC(C)=O)[C@]31[C@@H]1C[C@@H]3[C@H](OC)[C@]1(O)[C@]2(O)C[C@H]3OC 2356688461 AYAQENIAQZYPNY-CXTXFEQMSA-N 437.533 0.235 30 1 ICEF N#Cc1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 299826992 OCJHINRBJOWCTF-BNGXUDDSSA-N 433.317 0.093 30 1 ICEF CCC(=O)CCCCC(=NOS(O)(O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356286483 YXZMCNLNZVNZRV-QJPDTAOJSA-N 433.501 0.528 30 1 ICEF CC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3c(O)cc(O)c(O)c3C)C(=O)[C@@]2(O)[C@@H](O)O1 2356515449 PLTDHXZQZPWZBC-PCCBWWKXSA-N 432.381 0.645 30 1 ICEF CC(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)[C@@H](O)c1nc2ccccc2s1 13526091 HMLVQZAFUCKYOV-HLLBOEOZSA-N 432.550 0.879 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(NC(C)=O)c3)NC(=O)NC1=O)C2 167590961 XKXVGWOVIODBRL-JOCHJYFZSA-N 433.424 0.634 30 1 ICEF CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(Nc3ccc4[nH]ccc4c3)=C(C)C1=O)[C@@H]2COC(N)=O 169322680 FYYFLQLTGIRCFH-HWJDBYDRSA-N 449.467 0.984 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)c3c(O)c(/N=C4/C=CC(=N)N=C4)c(C)c(O)c3N1C[C@H]1N[C@H]12 52618159 CIMSNPVVJHWKRW-BAFQGGFUSA-N 426.433 0.792 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4nc(C)cs4)C3=O)N1C[C@@H]1N[C@H]12 169322771 GJMYQLAUNLWMMV-OJPHDEFQSA-N 431.474 0.267 30 1 ICEF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@](C)(NC(=O)[C@H](CCS)NC=O)C(C)C 28085785 PKYZMCNXOXGLBB-XGHQBKJUSA-N 437.562 0.852 30 1 ICEF C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 95727306 IETMJYNZSFQWMW-VIPLHTEESA-N 446.548 0.054 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cncn4)cc3)NC(=O)NC1=O)C2 96173596 OMAZILQNKVQPEO-HSZRJFAPSA-N 442.435 0.862 30 1 ICEF CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCC[C@@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N 28254516 QBPBMRWURGJSSO-IYWMVGAKSA-N 444.580 0.229 30 1 ICEF CC(=O)OC[C@H]1O[C@@H](O[C@]2(C#N)C=CCC2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356617048 OTGMFSSRZWAHBG-XHYRXIGBSA-N 439.417 0.698 30 1 ICEF CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@]12C 27552804 WATWLDKGADRFCJ-HESAMLKDSA-N 426.506 0.733 30 1 ICEF N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCOCC2)CC1 103242396 DGMNXRTWSNWYGA-KZNAEPCWSA-N 431.514 0.886 30 1 ICEF C[C@@H]1OC(=O)c2c(O)cc(NCCNCCO)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C 1857627851 QBHSJDJCIYTGTA-CAAIWKOSSA-N 448.516 0.831 30 1 ICEF C[C@@H]1OC(CC(=O)O)=CC2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@H](O)[C@@]3(O)[C@@H](C)O1 2356643210 KXKAQNZWMODXGL-VWISZPIYSA-N 444.392 0.963 30 1 ICEF CCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1 101345290 BNEBWGRZFSZRAG-XLGNRPJKSA-N 428.574 0.475 30 1 ICEF C=CCOC(=O)NC[C@H]1O[C@H](N(CC2=CC[C@@H](C(=C)C)CC2)OC)[C@H](O)[C@@H](O)[C@@H]1O 299836347 YXVXLFNTONMIER-CPPNMTBBSA-N 426.510 0.872 30 1 ICEF CCCCN/C(O)=N/S(=O)(=O)c1ccc(OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1 95554881 OHNPPLSPFFEZKL-GFCCVEGCSA-N 436.399 0.843 30 1 ICEF COCC(=O)N(C)C[C@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95715512 ZETNCTBQDFCLHB-CYJAXWMASA-N 433.505 0.139 30 1 ICEF COC1=C(Cc2ccccc2)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21 38150112 CSUVPRFZUOWLOS-PHKAQXKASA-N 425.441 0.259 30 1 ICEF C=CCC(=O)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@H](c1ccccc1)CN2 82210148 WEHQGCNZTQNRNA-KRWDZBQOSA-N 425.489 0.872 30 1 ICEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@@H]1CN(C)C(=O)CN(C)C 95727300 IETMJYNZSFQWMW-MIALQEHNSA-N 446.548 0.054 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]3O[C@](C)(CC[C@H](O)[C@@H]3COC(C)=O)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12 238758536 HBDNBUUSZXFTAB-OJVARMPMSA-N 438.473 0.816 30 1 ICEF C=C1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@]12[C@@H](OC)O[C@]3(O)[C@@H](O)[C@H]1C(C)(C)CC[C@H]2OC(C)=O 2356564397 NFFBZRSGDIZVNS-HIDJVNNMSA-N 436.501 0.919 30 1 ICEF CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 95866918 STTVDCMJJILPBU-WRALFONMSA-N 439.556 0.914 30 1 ICEF COCCOc1cc2ncnc(NC3=CC(=O)C(NC[C@@H](C)O)=CC3=O)c2cc1OC 135908465 ODJNODGKWIQINP-GFCCVEGCSA-N 428.445 0.966 30 1 ICEF CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=O 28011290 SLXZORFWQCQUER-GVDBMIGSSA-N 427.546 0.200 30 1 ICEF Cc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)no1 40915721 YUFWMCBTTBQKCZ-OAZFKPDISA-N 438.484 0.934 30 1 ICEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 40955818 MNYVBVCMMNPLJI-YKCILCNNSA-N 448.424 0.181 30 1 ICEF CCOC(=O)C[C@@H](C(=O)OCC)N1CN/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1 103206416 VIYHSRLWFKDTBV-ZDUSSCGKSA-N 442.860 0.790 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(F)cc4)C3=O)N1C[C@@H]1N[C@H]12 299804798 WYKIBPXVIFHISJ-ZMGZOTOVSA-N 428.420 0.641 30 1 ICEF C=C(C(=O)O[C@@H]1C[C@](C)(C(=C)O)[C@H](C(=C)CO)[C@H](O)[C@@H]1C(=C)C(=O)OC)[C@H](O)CO 2356500400 TWXCADQDVNDWNH-MUAMTZDJSA-N 426.462 0.160 30 1 ICEF C[C@@H]1O[C@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@@H](O)[C@@]1(O)[C@@H](C)O2 2356712869 QJOFRWDMXPKWGM-LVTOWENFSA-N 430.409 0.828 30 1 ICEF N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(N)=O 95583122 ISWGHAHDEZLEFR-IRXDYDNUSA-N 428.493 0.127 30 1 ICEF C#CCn1cc(CNC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c2ccccc21 61947283 PAQCXGMFCNYEDF-WGQQHEPDSA-N 433.472 0.405 30 3 ICEF O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1=C/C(=C2\C=CC=CC2=O)NN1 104020375 QQORBPLKUFHHJW-MSUUIHNZSA-N 428.470 0.587 30 3 ICEF C=CCN1[C@@H](C(=O)OC)CN(Cc2cn(Cc3ccc(C)cc3)nn2)CCS1(=O)=O 263590690 IHWLSJTZLKMOLM-LJQANCHMSA-N 433.534 0.810 30 3 ICEF C[Si](C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCS(=O)(=O)CC1 196111603 VASVHRZIUGJLOH-AWEZNQCLSA-N 430.603 0.322 30 1 ICEF in-vitro COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95727839 UXJCMGNFVLEAIC-QINHECLXSA-N 438.546 0.931 30 1 ICEF CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ccc(C#N)cn4)cc32)CS1(=O)=O 1857580206 BPNSGHKALGEYEE-IBGZPJMESA-N 426.458 0.983 30 1 ICEF COc1ccc(CCC(=O)N2C[C@@H](NC(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1OC 40899954 KITOUJSPQKANAY-IRXDYDNUSA-N 442.472 0.936 30 1 ICEF C=C[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@@H]3CC[C@]12C 299848461 QRMSSNGYWMVNBN-PLFFKPIFSA-N 446.562 0.903 30 1 ICEF CS(=O)(=O)Nc1ccc(CC(=O)NCCNC[C@@H](O)COc2ccccc2C#N)cc1 27109548 GEFMZCAMOLRGFX-LJQANCHMSA-N 446.529 0.618 30 1 ICEF C[C@@H]1O[C@@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@@H](O)[C@@]1(O)[C@@H](C)O2 299822379 QJOFRWDMXPKWGM-AOYFJZKLSA-N 430.409 0.828 30 1 ICEF CCNC(=O)c1ccccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O 73161815 FMCQNMBCMQNOGQ-YYQUZTFQSA-N 445.907 0.376 30 1 ICEF COc1cc2c3c(c1)O[C@H]([C@H](CO)O[C@@H](C=O)n1cnc4c(N)ncnc41)[C@@H](C2)C3=O 587431137 IONBHIXWNSTDAC-CQEJWKIFSA-N 425.401 0.308 30 1 ICEF C[C@@](CCN1Cc2cc(C#CC#CC3(N)CC3)sc2C1=O)(C(=O)NO)S(C)(=O)=O 1857621377 HLFYEUULGSLGSK-GOSISDBHSA-N 435.527 0.249 30 1 ICEF CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCN)cc2)[C@H]1C(=O)NO 28571035 DOPZAFIJEYWGQT-INIZCTEOSA-N 427.548 0.808 30 1 ICEF COCCOc1cc2ncnc(NC3=CC(=O)C(NC[C@H](C)O)=CC3=O)c2cc1OC 135908433 ODJNODGKWIQINP-LBPRGKRZSA-N 428.445 0.966 30 1 ICEF CCCC[C@H](NC(C)=O)C(=O)N[C@H](CCCC)C(=O)N[C@H](C=O)CCCNC(=N)N 2356529504 IYHLXDNAMYSWRL-YESZJQIVSA-N 426.562 0.303 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(=CC)COC(C)=O)[C@@H]12 2356671395 XUMWIQSSHLAZBI-VPYUWIHPSA-N 434.441 0.753 30 1 ICEF N/C(=N\[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccccc2Cl)C1 29125176 QYPJVWSCCFDRGW-WFASDCNBSA-N 439.904 0.782 30 1 ICEF CS(=O)(=O)n1ccc2nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c(=O)c21 1857635256 ORHPIQIZICEIKD-MRXNPFEDSA-N 444.492 0.992 30 1 ICEF O=C(COc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O)N[C@H](CO)C(=O)O 2356746940 BSQKICGEPMFKJH-CQSZACIVSA-N 427.365 0.972 30 1 ICEF C=C(C(=O)O[C@H]1CC(=C)[C@H](O)CCC(COC(C)=O)=C[C@H]2OC(=O)C(=C)[C@@H]12)[C@H](O)CO 2356571654 XTKAUQABQDSSRP-OBKDMQGPSA-N 436.457 0.496 30 1 ICEF O=C(NO)[C@@H](CO)O[C@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1 653693919 PLLPDUZTERUWMZ-DHIUTWEWSA-N 440.496 0.835 30 1 ICEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)CN(C)C 95727296 IETMJYNZSFQWMW-XLSPSMHOSA-N 446.548 0.054 30 1 ICEF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS)NC=O 28108499 ZEJBDSSSIBUONH-BZSNNMDCSA-N 437.562 0.852 30 1 ICEF C[C@@](O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(CN3CCOCC3)n1CCO2)CF 205806606 VJTVQSLUWTVSPJ-JOCHJYFZSA-N 428.464 0.946 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=C(C)OC(C)=O)C[C@](C)(O)[C@]13O[C@@H]1[C@@H]1O[C@]1(C)[C@@H]23 2356466548 KAIVAJUJGSKWQV-DKJTVIMCSA-N 434.441 0.933 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)COC(C)=O)[C@H](O)[C@]1(CO1)[C@@H]1[C@@H](O)C=C(C)[C@H]21 2356746465 YDODVGFPHXFBCY-YPTAZILJSA-N 434.441 0.202 30 1 ICEF C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/C(=O)OC)CC[C@@]3(O)[C@@H]1C5 28762558 XLYMJHMHPGOKHV-PXATYMECSA-N 440.496 0.946 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)C[C@@]1(C)[C@@H]2[C@](C)(O)[C@@H](OC(C)=O)C[C@H]1O 2356287181 DOIJNDZIPAKYBW-LYXLMLOESA-N 438.473 0.647 30 1 ICEF CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCS)C(=O)O 26650884 JSKMZRNSVVHODZ-HOTGVXAUSA-N 425.576 0.782 30 1 ICEF COc1ccccc1CC[S@@+](C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 28258574 HWRJYNORXPWIQG-JSJMGQRGSA-N 448.525 0.459 30 1 ICEF CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@H]1/C(N)=N\O 64549064 CSSLPPAJDGQCKV-KBAOWQJKSA-N 433.396 0.977 30 1 ICEF COc1ccc2c(c1O)N1C(=O)C[C@@H]3OC[C@H]4O[C@]45CN(C)CC[C@]24C(=O)C[C@@H]5[C@@H]3[C@H]14 238771550 PVYMRWMCZVLLGM-SODFODJRSA-N 426.469 0.835 30 1 ICEF COc1ccc(/C=C\C(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1 238789469 CWSOEENWBUNMFV-UXMRJNESSA-N 446.452 0.779 30 1 ICEF C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)O2 95727303 IETMJYNZSFQWMW-WWNBULGVSA-N 446.548 0.054 30 1 ICEF N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CCNCC2)CC1 103240555 YKVMSIMGSLZLEE-KZNAEPCWSA-N 430.530 0.459 30 1 ICEF CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)CS(=O)(=O)[C@H]12 13601864 TVWTXHGHVXYFKQ-GOEBONIOSA-N 435.487 0.051 30 1 ICEF C=CCc1ccc(O[C@@H]2O[C@H]([C@H](O)CCCO)[C@@]3(O)CC[C@@H](CCO)[C@@]2(O)[C@@H]3O)cc1 2356426852 JMNAGINVTANUSU-BGJFOKJLSA-N 438.517 0.268 30 1 ICEF COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@H]1[C@H]2C[C@@H]35 261169698 SQRIXNSYQKKNBG-JJZBBYPSSA-N 441.440 0.123 30 3 ICEF C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCCC2)C1 13801820 QRUHATKTTXZGEA-ZBFHGGJFSA-N 436.582 0.614 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(=CC)COC(C)=O)[C@H]12 2356671393 XUMWIQSSHLAZBI-JWHCVQAASA-N 434.441 0.753 30 1 ICEF COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95727842 UXJCMGNFVLEAIC-GUXCAODWSA-N 438.546 0.931 30 1 ICEF C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)/C=C/C(=O)OC)CC[C@]3(O)[C@H]1C5 102228529 XLYMJHMHPGOKHV-CYKUVYESSA-N 440.496 0.946 30 1 ICEF C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@@H](O)[C@@]1(O)[C@H](C)O2 2356753037 ONQCWTVJMHJRFM-SXOKYUQYSA-N 444.392 0.504 30 1 ICEF C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O/C(=C\c2ccc(O)c(O)c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c1cccc(NC2=C(C)C(=O)C3=C(C2=O)[C@H](COC(N)=O)[C@@]2(OC)[C@@H]4N[C@@H]4CN32)c1 101343020 FFROAJAUXQLNEX-GTUCUNSHSA-N 440.456 0.511 30 1 ICEF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@]23O[C@@H]2[C@H](O)[C@](C)(O)[C@@H]3[C@@H]2OC(=O)[C@H](C)[C@H]12 2356385567 QLUMLFDCNGPCGF-NXMLCCRSSA-N 438.473 0.647 30 1 ICEF OC[C@H]1O[C@@H](Oc2ccc(/C=C/CC#Cc3ccc(O)c(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O 238763396 XHAZYUUVRIGQQU-MOQIITCBSA-N 444.436 0.437 30 1 ICEF CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/Nc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 101649029 QAOUTOTVCRWICO-NUQHXCCDSA-N 429.481 0.410 30 1 ICEF O=C(O)CCCCCCCCC=CC(=O)N[C@@H]1C[C@@]2(O)C(=O)[C@@H]([C@@H]1O)[C@H](O)[C@H]1O[C@@H]12 2356596146 GCOQLRRFBKJAPF-IIEHUVDDSA-N 425.478 0.056 30 1 ICEF O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CC[C@H]2CC[C@@H](NC(=O)OCc3ccccc3)C(=O)N12 27073160 XIRMOFASBSHNNU-HZMVEIRTSA-N 431.445 0.593 30 1 ICEF Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)no1 1772605930 AFRWZTWTRBYJOC-BZSNNMDCSA-N 426.473 0.924 30 1 ICEF CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3ccccn3n2)cc1)C(=O)NO 1772622085 KXXYCNZFQMBICO-QGZVFWFLSA-N 445.501 0.933 30 1 ICEF COc1ccc(C=CC(=O)c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)cc1 2356539865 CWSOEENWBUNMFV-LILXYRQWSA-N 446.452 0.779 30 1 ICEF CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCc3ccccc3)=C(C)C1=O)[C@@H]2COC(N)=O 2002218 IQIWIPWLKJCYNJ-RUGRQLENSA-N 425.441 0.607 30 1 ICEF COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95715508 ZETNCTBQDFCLHB-DRMAHVMPSA-N 433.505 0.139 30 1 ICEF C=C[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C 1857742910 QRMSSNGYWMVNBN-GFQQKUNLSA-N 446.562 0.903 30 1 ICEF CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1 2356359281 HNAHXBLZLLGZRD-KUWJAQDOSA-N 446.548 0.305 30 1 ICEF COc1cc(O)c(C(=O)/C=C/c2ccccc2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 59773295 DBDVNEPYCHFXLY-LPIGZASCSA-N 448.424 0.181 30 1 ICEF Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@@H](NOC(=O)C(C)(C)C)C(=O)O)cc1 71789597 QMLAMVHSHYKZOI-CQSZACIVSA-N 428.511 0.915 30 1 ICEF N#Cc1cc(Br)c2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2c1 587220668 SDADAYPFANDQFH-NXEZZACHSA-N 438.238 0.501 30 1 ICEF C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@H]2C[C@H](O)[C@@]1(O)[C@@H](C)O2 2356753039 ONQCWTVJMHJRFM-TURZVCKVSA-N 444.392 0.504 30 1 ICEF C=C[C@@H]1[C@H](OC(=O)CO)O[C@@H]2O[C@]34CCN[C@@H]5C[C@@H]1[C@@]2(C(=O)OC)[C@@]53Nc1ccccc14 2356847766 OZJNTRHEJUGEMQ-SXJCEJIMSA-N 442.468 0.638 30 1 ICEF CC(=O)O[C@H]1[C@@H](O)[C@]23COC(=O)C2=CC[C@@H]2[C@@H]3[C@@](C)(CC(=O)[C@]23C(=O)O[C@@H]2O[C@@H]23)[C@H]1C 2356497739 XQKHILOUKZHAPW-FXHDVQQGSA-N 432.425 0.282 30 1 ICEF O=C(NO)[C@H](CNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1 40976428 HKDOGDQOXPWJEG-AWEZNQCLSA-N 435.430 0.096 30 1 ICEF COc1ccccc1/C=C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 12405888 UIZTWNBTXHSAEQ-KQRZKYSNSA-N 441.448 0.140 30 1 ICEF CCOc1ccc(NC(=O)[C@H]2C[C@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 42963891 HJIOQYKVVYVGNX-DOTOQJQBSA-N 449.512 0.527 30 1 ICEF CO[C@@H]1C(O)=C(C(C)=O)C(=O)[C@H]2OC3=C(C[C@]21C(=O)O)C(=O)c1cccc(O)c1C3=O 2356715772 QTNYXLDKSIZDHH-SFHLNBCPSA-N 428.349 0.884 30 1 ICEF C[N+]1(CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C[N+]2(C)CCCCC2)CCOCC1 27526676 DEGILWRPUSVCNZ-JOCHJYFZSA-P 432.609 0.937 30 1 ICEF COC(=O)c1ccnc2[nH]c(CNC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc12 586939662 CPXBZXGQVSOWQY-UHFFFAOYSA-N 428.430 0.211 30 1 ICEF N=c1ncc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)c[nH]1 1857619651 OJTVTBISSIZDQA-UHFFFAOYSA-N 441.496 0.988 30 1 ICEF COc1cc2c(cc1OC)[C@@H](CCO)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2 28473681 QAAMJGGJVHEAAE-RYQLBKOJSA-N 430.505 0.744 30 1 ICEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1 586940653 ZDLNRFNHTFSCSF-UHFFFAOYSA-N 438.469 0.914 30 1 ICEF COCCNC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c1CCCC2 27898869 JSKHKOVQGDXZBG-INIZCTEOSA-N 425.555 0.029 30 1 ICEF CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCc4ccco4)C3=O)N1C[C@H]1N[C@@H]12 100797852 CHLQAFYPGKYCSD-IDWIPBCDSA-N 428.445 0.656 30 1 ICEF CCN1CCC[C@H]1C/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@H]3N[C@H]3[C@]1(OC)[C@H]2COC(N)=O 101521862 BWJVJBZBNOOMMT-YQSDPINKSA-N 445.520 0.304 30 1 ICEF C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H](CCO)C[C@@H](CC)CO)cc1 2356474035 ZZQWGYFIVPCKEK-NLQREHEDSA-N 440.533 0.778 30 1 ICEF COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)O2 95734436 ZLBUSWVWPMDVDO-RKVPGOIHSA-N 439.534 0.191 30 1 ICEF O=C1C(O[C@@H]2CC[C@H](O)[C@H](O)[C@@H]2O)=C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21 2356709190 RKKHFGVMWNAFTN-LDRHYZDKSA-N 430.409 0.921 30 1 ICEF COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)CN)ccc3C[C@@H]2C(=O)NO)cc1 13472382 SMPHUFVVRJUBEO-QGZVFWFLSA-N 434.474 0.213 30 1 ICEF CC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](OC(=O)[C@@](C)(O)C(C)=O)[C@H]21 138780194 DZMQOTRZCJPNSY-ZETURPHTSA-N 434.441 0.967 30 1 ICEF O=C(CCNC(=O)Cn1cnc2c(N3CCOCC3)nc(Nc3ccccc3)nc21)NO 221301820 DOHUUUSPSBHGTE-UHFFFAOYSA-N 440.464 0.418 30 1 ICEF CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCCc4ccco4)C3=O)N1C[C@@H]1N[C@H]12 473234873 DHELVIXTUBOIOD-ZMGZOTOVSA-N 428.445 0.229 30 1 ICEF CC[C@@H]1[C@@H]2[C@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC(=O)[C@]23O)O[C@]12OC(=O)[C@@H](C)[C@@H]2O 2356484415 SWPOVYVXDQCLSS-PSCRXFDISA-N 435.473 0.480 30 1 ICEF C=C(C(=O)OC)[C@H]1[C@@H](O)[C@@H](C(=C)CO)[C@@](C)(C(=C)O)C[C@H]1OC(=O)C(=C)[C@@H](O)CO 2356500399 TWXCADQDVNDWNH-HJSLJFPUSA-N 426.462 0.160 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)C(C)=C1C(=O)[C@@H]3O[C@]3(C)[C@]12O 2356533550 JOMHTXBCJYHSGX-QIKHBTJASA-N 432.425 0.695 30 1 ICEF CCCCOc1ccc(S(=O)(=O)N2C[C@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1 13561004 PDYICDUZWJCQQF-CRAIPNDOSA-N 427.523 0.835 30 1 ICEF c1ccc(B2OC[C@@H]([C@H]3OB(c4ccccc4)O[C@H]4COB(c5ccccc5)O[C@H]43)O2)cc1 195431262 FBFPLFGAIISYPJ-CJRSTVEYSA-N 439.878 0.787 30 1 ICEF CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)N[C@@H]1CCOC1 205803809 ZCYAAHDPZNJLCR-CYBMUJFWSA-N 442.447 0.822 30 1 ICEF C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NC[C@]1(C)NC(=O)NC1=O 71788680 HWENOBOYXWATRN-YIEPVFBUSA-N 448.479 0.280 30 1 ICEF CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)CN4CCOCC4)C[C@@H]23)cc1 95866920 STTVDCMJJILPBU-SGIRGMQISA-N 439.556 0.914 30 1 ICEF O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=N[C@H]4[C@@H]1[C@H]2C[C@@H]35 254036072 XUFZCDNDAPCEKP-LGSORSDMSA-N 427.413 0.875 30 1 ICEF N#Cc1cc(Br)c2[nH]c(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2c1 587220675 SDADAYPFANDQFH-ZJUUUORDSA-N 438.238 0.501 30 1 ICEF C[C@@H]1O[C@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C1=C(C3=O)[C@@H]2O[C@H](C)[C@]23[C@@H](O)[C@@]13O 2356807171 WFEMINVNQXSKDN-INJUEKFISA-N 444.392 0.143 30 1 ICEF CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(Nc3nc(C)cs3)=C(C)C1=O)[C@@H]2COC(N)=O 100824885 GJMYQLAUNLWMMV-BYFRIVLPSA-N 431.474 0.267 30 1 ICEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 257485091 MNYVBVCMMNPLJI-IDUXXBJXSA-N 448.424 0.181 30 1 ICEF endogenous,in-man CO[C@]12[C@@H](COC(=N)O)C3=C(C(=O)C(C)=C(NCc4ccco4)C3=O)N1C[C@@H]1[C@H]2[N@@]1C 1857627505 IBIOZNPEKDMJBW-NWOQKFKQSA-N 428.445 0.529 30 1 ICEF CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)C)CC[C@H]2C(=O)NO)cc1 28339924 DOFYUNJDVUXVMB-SFHVURJKSA-N 437.518 0.842 30 1 ICEF COc1ccc(NC(=O)[C@H]2C[C@@H](NC(=O)CCCCCN/C(N)=N/[N+](=O)[O-])CN2)cc1 169727361 ZHQSKAFGYMGVFQ-GDBMZVCRSA-N 435.485 0.137 30 1 ICEF COc1ccc(S(=O)(=O)N2CCN(c3ncc(C(=O)NO)s3)CC2)cc1OC 28963499 GBYHFKMJQQDMBI-UHFFFAOYSA-N 428.492 0.790 30 1 ICEF Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 105495047 XJNBFEOSRVOEOE-HVJVJISESA-N 438.436 0.928 30 1 ICEF CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(F)c2C(=O)OC)c1=O 1857554671 DJNPQORDQNUTFC-MRXNPFEDSA-N 428.464 0.935 30 1 ICEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC#N 26750224 ROEVJNVNQYBLEQ-RDJZCZTQSA-N 431.493 0.588 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C[C@](C)(O)[C@]13O[C@@H]1[C@@H]1O[C@@]1(C)[C@H]23 2356782363 DWZFVPGJRFRJDM-GCKDVAQZSA-N 434.441 0.585 30 1 ICEF CCN1CCC[C@@H]1C/N=C1/C(=O)C2=C(C(O)=C1C)N1C[C@H]3N[C@H]3[C@@]1(OC)[C@H]2COC(N)=O 195328843 BWJVJBZBNOOMMT-LJOCHIRSSA-N 445.520 0.304 30 1 ICEF CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(C)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O 653853285 KHDDTRVTHIJATC-KZJONUTISA-N 439.422 0.842 30 1 ICEF CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@H]3O[C@]32CO)[C@@H]1C 100303267 LYJKREGDQDJIDC-RVMCRIERSA-N 433.457 0.485 30 1 ICEF in-vitro C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@@]45CCCC(C)(C)[C@H]4[C@H](O)[C@@](O)(O[C@@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O 101929128 ZXTOBFVGAFEONZ-OZSUYHPESA-N 438.517 0.711 30 1 ICEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)[C@@H]12 2356660021 BTJHWHPMYLVAAD-CLAGXLPBSA-N 436.457 0.925 30 1 ICEF CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95700419 IWSDCRFPQVKWDW-MFCZKXCZSA-N 438.546 0.666 30 1 ICEF C=C(C(=O)O)[C@H]1[C@@H](OC(=O)/C(=C/CO)CO)C[C@](C)(O)[C@@H]2C[C@H](OC(C)=O)C(C)=C[C@@H]12 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435.473 0.480 30 1 ICEF CCNC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12 27899735 DXNIYLMPDMLIEJ-INIZCTEOSA-N 434.566 0.742 30 1 ICEF C[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O)[C@H]1O)C(=O)C=C(NCc1ccc(F)cc1)C3=O 1857607104 MVLTWFZDYUPJDG-BDTNDASRSA-N 429.400 0.991 30 1 ICEF C=CCc1ccc(O[C@@H]2O[C@H]3[C@H](CCCO)OC#CC[C@H](O)CC[C@@]2(O)[C@H](O)[C@@H]3O)cc1 2356353890 DFMYZYAPUYXWHK-RJCGBZKKSA-N 448.512 0.635 30 1 ICEF COc1ccc(C=CC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)cc1 2356539864 CWSOEENWBUNMFV-ISBRNDMJSA-N 446.452 0.779 30 1 ICEF CC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O 85560006 ZPHAATWBCGBELI-LRQTVCHDSA-N 443.452 0.889 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCOC(C)=O)CO)C[C@]1(C)[C@H](O)CC[C@H](C=O)[C@@H]21 2356706571 MBXJTNWCNHRTMO-AHIBWEKBSA-N 436.457 0.474 30 1 ICEF CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)[C@@H](Sc3nnnn3C)S(=O)(=O)[C@@H]12 27323433 PEJBEOQJTVSRTN-BPUTZDHNSA-N 435.487 0.397 30 1 ICEF 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COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1C(=O)C=Cc1ccc(O)cc1 2356445998 VMXQTEKZPPIWMS-YYDGMXKLSA-N 448.424 0.181 30 1 ICEF COc1ccc2c(c1O)N1C(=O)C=C3OC[C@H]4O[C@@]45CN(C)CC[C@@]24C(=O)C[C@H]5[C@@]3(O)[C@H]14 2356726042 VQQKCFDLXMMIIY-KUHXCPTHSA-N 440.452 0.075 30 1 ICEF C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 13478611 CJAYLWPHCVWFTG-ULYRPOKDSA-N 439.472 0.429 30 3 ICEF C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)N2CCCC2)C1 27523346 QRUHATKTTXZGEA-GDBMZVCRSA-N 436.582 0.614 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(N)nn4C)NC(=O)NC1=O)C2 96173516 FYIRGASZSQQNLR-HSZRJFAPSA-N 444.451 0.750 30 1 ICEF COc1ccc(C(=O)CC(=O)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cn1 100022511 CKJSPTKASJAJQK-WBIVCOHHSA-N 437.489 0.533 30 1 ICEF C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)CC(=O)[C@@](C)(O)[C@@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 238739876 BTJHWHPMYLVAAD-CGPJGXDLSA-N 436.457 0.925 30 1 ICEF CNC(=O)CNc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C=C[C@@H](C)[C@H](C)OC2=O 1857743573 YLORCIMGIDVOOD-HHNICDRHSA-N 432.473 0.996 30 1 ICEF O=C(NO)[C@@H](C1CNC1)[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O 13488788 WJSHWQQLHGDLFX-CGXNFDGLSA-N 425.485 0.666 30 1 ICEF O=CNCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCCC(=O)O 2356828206 ITRDDVBAOOWPPM-UHFFFAOYSA-N 446.501 0.270 30 1 ICEF CS[C@]12CC3=CC=C[C@H](O)[C@@H]3N1C(=O)[C@]1(SC)C[C@@H]3C(=O)C=C[C@@H](O)[C@H]3N1C2=O 2356844361 NUAHASFAPHZEMJ-ZTHWYHIRSA-N 434.539 0.294 30 1 ICEF CC[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N 40406425 FXRTUMKYNCTTEO-XUJVJEKNSA-N 427.431 0.897 30 1 ICEF C[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O 13553865 YPNGEFMUSFEBOX-RYUDHWBXSA-N 444.462 0.334 30 1 ICEF COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)O2 95734031 ZLBUSWVWPMDVDO-VKJFTORMSA-N 439.534 0.191 30 1 ICEF Cn1c(=O)n(Cc2cnn(CC#N)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 1857656023 MWEJSORJRVZMKY-UHFFFAOYSA-N 428.474 0.299 30 1 ICEF C[C@]1(CO)C[C@@H]1C#CC#Cc1cc2n(c1)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C2 1857621222 LFMKHSICZMUNDU-ZLGUVYLKSA-N 447.513 0.344 30 1 ICEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 586939587 AOECYSUVUVKMKK-UHFFFAOYSA-N 437.445 0.005 30 1 ICEF CC(C)C[C@@H](CNNCC=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C 169717387 NYFFZORWDGJJAK-WMZOPIPTSA-N 430.546 0.953 30 1 ICEF CC(=O)N(C)C[C@@H]1Oc2cc(C#C[C@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95700432 IWSDCRFPQVKWDW-OLPIVMHESA-N 438.546 0.666 30 1 ICEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(N)nn(C)c4c3)NC(=O)NC1=O)C2 96173522 XCEQFNMMPTYJEH-HSZRJFAPSA-N 444.451 0.750 30 1 ICEF CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(N)(=O)=O)cc1 146423067 CBUCWVNGYDFIQB-HNNXBMFYSA-N 435.531 0.214 30 1 ICEF C=C(C(=O)O)[C@H]1[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H]2[C@@](C)(O)C[C@H]1OC(=O)C(=CCO)CO 2356858360 SZEJLTUYAYNYRI-QWLDVRRFSA-N 438.473 0.735 30 1 ICEF COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)C[C@H]2C(=O)NO)cc1 13804647 CRPDTHYTIJXWLZ-AWEZNQCLSA-N 425.488 0.777 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCc5ccccc54)C3=O)N1C[C@H]1N[C@H]12 100786946 ORXMBSSEJVSLBI-IFFCHPPESA-N 436.468 0.453 30 1 ICEF COc1cc(C=CC(=O)c2ccc(O)cc2O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356602605 GGEYANQDEGRTLH-TWGBQZSLSA-N 448.424 0.181 30 1 ICEF O=C(Nc1ccc(C2CCNCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O 96168680 LFBOSSBRDMMLPL-KGLIPLIRSA-N 425.467 0.490 30 1 ICEF N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CC3(COC3)C2)CC1 103240539 DKDNOHRRHGRQHY-KZNAEPCWSA-N 443.525 0.886 30 1 ICEF COCC(=O)N(C)C[C@H]1Oc2ncc(C#CC(C)(C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95734396 KFBFJFZZVCOITQ-GPMSIDNRSA-N 447.532 0.529 30 1 ICEF NC(N)=NCCC[C@H](C=O)NC(=O)[C@H]1CCCN1C(=O)C(=O)CCCc1ccccc1 139855472 NVLWADGZTNXXGD-QZTJIDSGSA-N 429.521 0.307 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1C[C@H]1N[C@H]12 169322673 FYYFLQLTGIRCFH-DZRHMMHISA-N 449.467 0.984 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)COC(C)=O)[C@H](O)[C@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@H]21 2356746463 YDODVGFPHXFBCY-CBKOQHFMSA-N 434.441 0.202 30 1 ICEF C=C[C@@](C)(CCC(=O)[C@H](C)C=C(C)C=C(C)C(=O)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356826195 HVYMZYOGXOCANP-XSUQXCLGSA-N 442.505 0.710 30 1 ICEF N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1 38576006 DFFXGYZKYOSQOB-OAHLLOKOSA-N 437.957 0.739 30 1 ICEF in-vivo CC(=O)N1CC(=O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1 13526026 CGXVTGSEMWEUFJ-GJZGRUSLSA-N 444.517 0.207 30 1 ICEF C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@@H](O)[C@H]4O[C@@]34C)[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12 34072817 CENDVHAKXFHGQA-LSGPNRSSSA-N 434.441 0.443 30 1 ICEF COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O 59772927 QRLWURDRMWEQGI-HSZDDKRZSA-N 448.424 0.181 30 1 ICEF N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1 586940605 YKFCKEOBIFGEJX-UHFFFAOYSA-N 425.430 0.611 30 1 ICEF C=CCn1c(=O)/c(=C/c2ccsc2)s/c1=C(\C#N)C(=O)NCCN1CCOCC1 102644050 MGCSHHLAOJGNEP-LJXPKCHNSA-N 430.555 0.109 30 3 ICEF C[C@@](CCN1Cc2cc(C#CC#CC3(CO)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O 1857549508 ROJCZRUQKASCDT-LJQANCHMSA-N 433.486 0.098 30 1 ICEF CCCCCCC[C@H](O)SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 2356809309 APSYQIWGNKNOQE-WOSRLPQWSA-N 435.543 0.276 30 1 ICEF COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3)C[C@H]2C(=O)NO)cc1 3939291 QKXUIPRJJWLPIY-SFHVURJKSA-N 449.485 0.481 30 1 ICEF O=C(NO)[C@H]1O[C@H](c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)[C@@H](O)[C@H]1O 653697124 SFDCRXIFPVMDIK-AFXVXQJMSA-N 438.480 0.586 30 1 ICEF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)NC3CC3)cccc12 27895447 DPOGHIDJYRVWOX-KRWDZBQOSA-N 446.577 0.885 30 1 ICEF CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)([C@@H]3CO3)O[C@]12C 40741405 WATWLDKGADRFCJ-BUPFXVOKSA-N 426.506 0.733 30 1 ICEF Cc1c(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857601249 OFYUIYIPXAHSMW-UHFFFAOYSA-N 429.444 0.746 30 1 ICEF C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@H]12)[C@H](O)[C@@H]1O[C@@]13C 2356444635 BVJAAFMKQFCEEI-OVFMNALWSA-N 434.441 0.583 30 1 ICEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@@H]1CN(C)C(=O)CN(C)C 95727318 IETMJYNZSFQWMW-TVKQPGBESA-N 446.548 0.054 30 1 ICEF COC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1)C(C)C 33894246 IMIDYOIXFVGFJC-HOTGVXAUSA-N 441.554 0.009 30 1 ICEF biogenic CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(C(N)=O)cc43)C2=O)CC1 40899069 KKLNPRCVCJWFJT-HKOYGPOVSA-N 442.520 0.564 30 1 ICEF C=C1C(=O)O[C@@H]2C=C[C@@H]3O[C@@H]3C=C(C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12 1857743386 TVPJLKRPTAJTQO-NXUXMKJASA-N 448.424 0.542 30 1 ICEF C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12NC(=O)[C@H]1C[C@@H]1C#N 1911572994 LFICXKJWMGNAQX-ZQQUVUGCSA-N 426.456 0.649 30 1 ICEF CC[C@@H]1[C@@H]2[C@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC(=O)[C@]23O)O[C@]12OC(=O)[C@H](C)[C@H]2O 2356484417 SWPOVYVXDQCLSS-ZPEXRVJASA-N 435.473 0.480 30 1 ICEF CCCCCCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N 49771501 CQZFSGSGTCMEHW-IXYNUQLISA-N 435.414 0.457 30 1 ICEF CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCc4ccccc4)C3=O)N1C[C@H]1N[C@H]12 169366012 IQIWIPWLKJCYNJ-GTUCUNSHSA-N 425.441 0.607 30 1 ICEF N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1 20059756 AXODPAQQLAXSFF-INIZCTEOSA-N 442.563 0.364 30 3 ICEF COCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@@H](C)O)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95715506 ZETNCTBQDFCLHB-OLMMMNRUSA-N 433.505 0.139 30 1 ICEF CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C(=O)N[C@H]1CCOC1 205803823 ZCYAAHDPZNJLCR-ZDUSSCGKSA-N 442.447 0.822 30 1 ICEF CCN1C[C@]2(COC)C(=O)C=C[C@@]34[C@H]5C[C@H]6[C@@H](OC)C[C@@](O)([C@@H]5[C@H]6O)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14 255202815 CODZZPSECBTZDT-CTMLWDBPSA-N 433.545 0.486 30 1 ICEF C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@]3(O)O[C@@H]2OC 101431714 CWUBYYIFICODJA-DJZGZRMASA-N 436.501 0.919 30 1 ICEF O=C1C=C(c2ccc(O)cc2)Cc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)c21 2356511797 OYJCWTROZCNWAA-FOQGZHGDSA-N 430.409 0.141 30 1 ICEF COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(CC(=O)O)n2)[C@@H]1O 27208372 ACJHIIWTYZPRPH-MOPGFXCFSA-N 430.417 0.138 30 1 ICEF COC1=C(Br)C(=O)C2=C(C1=O)[C@@H](COC(=N)O)[C@@]1(OC)[C@@H]3[C@H](CN21)[N@]3C 1857569154 FASMXGLDNIJQLF-BDGLEMSZSA-N 428.239 0.125 30 1 ICEF CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc32)[C@H](O)[C@@H]1O 1772644365 MTSSGMWKEDEGAV-MOROJQBDSA-N 448.892 0.348 30 1 ICEF C[C@@H]1O[C@H](CO[C@@H]2C[C@H](C=O)[C@](O)(C=O)[C@]3(C)CCCC(C)(C)[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O 2356664678 FWGMUPDZLOYVCU-PFIFKANDSA-N 428.522 0.223 30 1 ICEF CCC[C@H]1O[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)=CC3=O 83922334 VUCLOMKZKFWQMS-OMSYKNIOSA-N 434.441 0.302 30 1 ICEF in-vitro CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)(C)O)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2 85849736 OJBCMLLFVXXDGS-IHRFLFFUSA-N 440.489 0.237 30 1 ICEF in-man COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc4nc(O)oc4c3)NC(=O)NC1=O)C2 167613746 WZLNARRACXABPD-OAQYLSRUSA-N 433.380 0.523 30 1 ICEF CCCSc1nc(N/N=C/c2ccccn2)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1 473116719 XIWISFOYAOJMBB-STOIHRPUSA-N 430.494 0.592 30 1 ICEF